Cas no 138661-02-6 (2-{2-({2-({(1R)-1-{(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{(2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl}-7-(1R)-1-hydroxyethyl-13-(1H-indol-3-yl)methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylcarbamoyl}-2-phenylethylcarbamoyl}methyl)(carboxymethyl)aminoethyl}(carboxymethyl)amino)ethyl(carboxymethyl)amino}acetic acid)

2-{2-({2-({(1R)-1-{(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{(2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl}-7-(1R)-1-hydroxyethyl-13-(1H-indol-3-yl)methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylcarbamoyl}-2-phenylethylcarbamoyl}methyl)(carboxymethyl)aminoethyl}(carboxymethyl)amino)ethyl(carboxymethyl)amino}acetic acid structure
138661-02-6 structure
Product Name:2-{2-({2-({(1R)-1-{(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{(2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl}-7-(1R)-1-hydroxyethyl-13-(1H-indol-3-yl)methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylcarbamoyl}-2-phenylethylcarbamoyl}methyl)(carboxymethyl)aminoethyl}(carboxymethyl)amino)ethyl(carboxymethyl)amino}acetic acid
CAS No:138661-02-6
MF:C63H87N13O19S2
MW:1394.57059311867
MDL:MFCD18251729
CID:144360
PubChem ID:165715153
Update Time:2025-04-19

2-{2-({2-({(1R)-1-{(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{(2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl}-7-(1R)-1-hydroxyethyl-13-(1H-indol-3-yl)methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylcarbamoyl}-2-phenylethylcarbamoyl}methyl)(carboxymethyl)aminoethyl}(carboxymethyl)amino)ethyl(carboxymethyl)amino}acetic acid Chemical and Physical Properties

Names and Identifiers

    • L-Cysteinamide,N-[2-[[2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino]ethyl]-N-(carboxym...
    • L-Cysteinamide,N-[2-[[2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino]ethyl]-N-(carboxymethyl)glycyl-D-phenylalanyl-L-c
    • L-Cysteinamide,N-[2-[[2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino]ethyl]-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydrox
    • Pentetreotide
    • [DTPA-D-Phe1]octreotide
    • L-Cysteinamide,N-[2-[[2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino]ethyl]-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-,cyclic (3&reg
    • L-Cysteinamide,N-[2-[[2-bis(carboxymethyl)amino]-ethyl](carboxymethyl)amino]ethyl]-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-try
    • N-(2-((2-(Bis(carboxymethyl)amino)ethyl)(carboxymethyl)amino)ethyl)-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (3-8)-disulfide
    • Pentreotide
    • L-Cysteinamide,N-[2-[[2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino]ethyl]-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-,cyclic (3®8)-disulfide
    • 2-{2-({2-({(1R)-1-{(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{(2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl}-7-(1R)-1-hydroxyethyl-13-(1H-indol-3-yl)methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylcarbamoyl}-2-phenylethylcarbamoyl}methyl)(carboxymethyl)aminoethyl}(carboxymethyl)amino)ethyl(carboxymethyl)amino}acetic acid
    • L-Cysteinamide, N-(2-((2-(bis(carboxymethyl)amino)ethyl)(carboxymethyl)amino)ethyl)-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (3-8)-disulfide, (R-,(R*,R*))-
    • DTPA-SMS
    • G083B71P98
    • SDZ-215811
    • SDZ 215-811s
    • DTPA-octreotide
    • UNII-G083B71P98
    • PENTETOREOTIDE [JAN]
    • PENTETREOTIDE [JAN]
    • N-(2-((2-(Bis(carboxymethyl)amino)ethyl)(carboxymethyl)amino)ethyl)-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (3->8)-disulfide
    • SDZ-215-811S
    • SCHEMBL180440
    • Q27278446
    • (-)-pentetoreotide
    • 111 In -pentetreotide
    • PENTETREOTIDE [MI]
    • DB12602
    • Pentetreotide [INN:BAN]
    • PENTETREOTIDE [INN]
    • Sdz-215-811
    • 138661-02-6
    • MDL: MFCD18251729
    • Inchi: 1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t37-,38-,44+,45-,46+,47-,48-,49+,50+,56+/m1/s1
    • InChI Key: CNLWNYCFDMAZCB-HUVROIHYSA-N
    • SMILES: S1C[C@@H](C(N[C@@H](CC2C=CC=CC=2)C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](CO)[C@@H](C)O)=O)CS1)=O)[C@@H](C)O)=O)CCCCN)=O)CC1=CNC2C=CC=CC1=2)=O)=O)NC([C@@H](CC1C=CC=CC=1)NC(CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)=O)=O

Computed Properties

  • Exact Mass: 1379.55000
  • Monoisotopic Mass: 1393.568
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 17
  • Hydrogen Bond Acceptor Count: 25
  • Heavy Atom Count: 97
  • Rotatable Bond Count: 34
  • Complexity: 2590
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 10
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 1000
  • XLogP3: -9.4
  • Topological Polar Surface Area: 545A^2

Experimental Properties

  • Density: 1.47
  • Boiling Point: 1717.4°Cat760mmHg
  • Flash Point: 992.4°C
  • Refractive Index: 1.678
  • PSA: 544.82000
  • LogP: -0.27660

2-{2-({2-({(1R)-1-{(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{(2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl}-7-(1R)-1-hydroxyethyl-13-(1H-indol-3-yl)methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylcarbamoyl}-2-phenylethylcarbamoyl}methyl)(carboxymethyl)aminoethyl}(carboxymethyl)amino)ethyl(carboxymethyl)amino}acetic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Enamine
EN300-20602858-0.05g
2-{[2-({2-[({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetic acid
138661-02-6
0.05g
$2755.0 2023-09-16

2-{2-({2-({(1R)-1-{(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{(2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl}-7-(1R)-1-hydroxyethyl-13-(1H-indol-3-yl)methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylcarbamoyl}-2-phenylethylcarbamoyl}methyl)(carboxymethyl)aminoethyl}(carboxymethyl)amino)ethyl(carboxymethyl)amino}acetic acid Related Literature

138661-02-6 (2-{2-({2-({(1R)-1-{(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{(2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl}-7-(1R)-1-hydroxyethyl-13-(1H-indol-3-yl)methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylcarbamoyl}-2-phenylethylcarbamoyl}methyl)(carboxymethyl)aminoethyl}(carboxymethyl)amino)ethyl(carboxymethyl)amino}acetic acid) Related Products

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