Cas no 121264-05-9 (Butanamide,N-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-L-alanyl-N3-(L-alanyl-3-hydroxy-L-phenylalanyl)-2-amino-N-[(Z)-[(4R,5R)-5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene]methyl]-3-(methylamino)-,(2S,3S)-)

Butanamide,N-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-L-alanyl-N3-(L-alanyl-3-hydroxy-L-phenylalanyl)-2-amino-N-[(Z)-[(4R,5R)-5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene]methyl]-3-(methylamino)-,(2S,3S)- structure
121264-05-9 structure
Product Name:Butanamide,N-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-L-alanyl-N3-(L-alanyl-3-hydroxy-L-phenylalanyl)-2-amino-N-[(Z)-[(4R,5R)-5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene]methyl]-3-(methylamino)-,(2S,3S)-
CAS No:121264-05-9
MF:C41H50N10O12
MW:874.895509243011
CID:161059
PubChem ID:3035918
Update Time:2025-04-19

Butanamide,N-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-L-alanyl-N3-(L-alanyl-3-hydroxy-L-phenylalanyl)-2-amino-N-[(Z)-[(4R,5R)-5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene]methyl]-3-(methylamino)-,(2S,3S)- Chemical and Physical Properties

Names and Identifiers

    • Butanamide,N-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-L-alanyl-N3-(L-alanyl-3-hydroxy-L-phenylalanyl)-2-amino-N-[(Z)-[(4R,5R)-5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene]methyl]-3-(methylamino)-,(2S,3S)-
    • 2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]
    • Butanamide,N-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-L-alanyl-N3-(L-alanyl-3-...
    • Butanamide,N-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-L-alanyl-N3-(L-alanyl-3-hydroxy-L-phenylalanyl)-2-amino
    • Butanamide,N-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-L-alanyl-N3-(L-alanyl-3-hydroxy-L-phenylalanyl)-2-amino-N-[(Z)-[(4R,5R)-5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydro
    • pacidamycin 1
    • A 68567
    • A-68567
    • Butanamide, N-(((1-carboxy-2-(1H-indol-3-yl)ethyl)amino)carbonyl)alanyl-N3-(N-alanyl-3-hydroxyphenylalanyl)-N-((5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene)methyl)-N3-methyl-2,3-diamino-
    • L-alanyl-N-{(4S)-4-amino-1-[1-amino-2-({[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}{(E)-[5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxydihydrofuran-2(3H)-ylidene]methyl}amino)
    • 2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(1H-indol-3-yl)propanoic acid
    • 121264-05-9
    • Inchi： 1S/C41H50N10O12/c1-20(42)31(53)17-30(49(3)36(57)28(46-35(56)21(2)43)14-22-7-6-8-24(52)13-22)34(44)37(58)51(19-25-16-32(54)38(63-25)50-12-11-33(55)48-41(50)62)40(61)47-29(39(59)60)15-23-18-45-27-10-5-4-9-26(23)27/h4-13,18-21,28-30,32,34,38,45,52,54H,14-17,42-44H2,1-3H3,(H,46,56)(H,47,61)(H,59,60)(H,48,55,62)/b25-19+/t20-,21-,28-,29?,30?,32?,34?,38?/m0/s1
    • InChI Key： JDBFIOJXHILWCK-JJPILVDZSA-N
    • SMILES： O1/C(=C/N(C(NC(C(=O)O)CC2=CNC3C=CC=CC2=3)=O)C(C(C(CC([C@H](C)N)=O)N(C)C([C@H](CC2C=CC=C(C=2)O)NC([C@H](C)N)=O)=O)N)=O)/CC(C1N1C=CC(NC1=O)=O)O

Computed Properties

  • Exact Mass: 873.35347
  • Monoisotopic Mass: 874.360967
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 15
  • Heavy Atom Count: 63
  • Rotatable Bond Count: 17
  • Complexity: 1810
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 5
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 346
  • XLogP3: -3.7

Experimental Properties

  • Density: 1.493
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.691
  • PSA: 343.24

Butanamide,N-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-L-alanyl-N3-(L-alanyl-3-hydroxy-L-phenylalanyl)-2-amino-N-[(Z)-[(4R,5R)-5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene]methyl]-3-(methylamino)-,(2S,3S)- Related Literature

Related Categories

121264-05-9 (Butanamide,N-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-L-alanyl-N3-(L-alanyl-3-hydroxy-L-phenylalanyl)-2-amino-N-[(Z)-[(4R,5R)-5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene]methyl]-3-(methylamino)-,(2S,3S)-) Related Products

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