Cas no 102489-41-8 (Alaninamide,L-threonyl-2-(1-amino-3-hydroxy-1-propenyl)-5-methyl-4-oxazolecarbonyl-2-(aminomethoxymethyl)-4-thiazolecarbonyl-2-(1-amino-1-propenyl)-5-methyl-4-oxazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI))
102489-41-8 structure
Product Name:Alaninamide,L-threonyl-2-(1-amino-3-hydroxy-1-propenyl)-5-methyl-4-oxazolecarbonyl-2-(aminomethoxymethyl)-4-thiazolecarbonyl-2-(1-amino-1-propenyl)-5-methyl-4-oxazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI)
CAS No:102489-41-8
MF:C53H50N16O16S2
MW:1231.19170713425
CID:178760
PubChem ID:16132165
Update Time:2025-04-19
Alaninamide,L-threonyl-2-(1-amino-3-hydroxy-1-propenyl)-5-methyl-4-oxazolecarbonyl-2-(aminomethoxymethyl)-4-thiazolecarbonyl-2-(1-amino-1-propenyl)-5-methyl-4-oxazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI) Chemical and Physical Properties
Names and Identifiers
-
- SulfomycinIII
- Alaninamide,L-threonyl-2-(1-amino-3-hydroxy-1-propenyl)-5-methyl-4-oxazolecarbonyl-2-(aminomethoxymethyl)-4-thiazolecarbonyl-
- 1)-lactam (9CI)
- Alaninamide,L-threonyl-2-(1-amino-3-hydroxy-1-propenyl)-5-methyl-4-oxazolecarbonyl-2-(aminomethoxymethyl)-4-thiazolecarbonyl-2-(1-amino-1-propenyl)-5-methyl-4-oxazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®
- Alaninamide, L-threonyl-2-(1-amino-3-hydroxy-1-propenyl)-5-methyl-4- oxazolecarbonyl-2-(aminomethoxymethyl)-4-thiazolecarbonyl-2-(1-amino-1-propenyl)-5-methyl-4-oxazolecarbonyl-2,3-didehydroalanyl-6-(2-(1-aminoethenyl)-4-oxazolyl)-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-, (6-1)-lactam
- Sulfomycin III
- 102489-41-8
- Alaninamide,L-threonyl-2-(1-amino-3-hydroxy-1-propenyl)-5-methyl-4-oxazolecarbonyl-2-(aminomethoxymethyl)-4-thiazolecarbonyl-2-(1-amino-1-propenyl)-5-methyl-4-oxazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI)
-
- Inchi: 1S/C53H50N16O16S2/c1-11-28-49-67-35(25(8)84-49)46(80)58-22(5)41(75)59-23(6)48-63-31(16-83-48)37-27(12-13-29(60-37)42(76)57-21(4)40(74)56-20(3)39(73)55-19(2)38(54)72)52-64-33(17-86-52)44(78)66-34(24(7)71)45(79)62-30(14-15-70)50-68-36(26(9)85-50)47(81)69-51(82-10)53-65-32(18-87-53)43(77)61-28/h11-14,16-18,24,34,51,70-71H,2-6,15H2,1,7-10H3,(H2,54,72)(H,55,73)(H,56,74)(H,57,76)(H,58,80)(H,59,75)(H,61,77)(H,62,79)(H,66,78)(H,69,81)/b28-11-,30-14-/t24-,34?,51?/m1/s1
- InChI Key: KTTCPCJHFLBGGO-XEEHAJQZSA-N
- SMILES: S1C=C2C(NC(C(N/C(=C\CO)/C3=NC(C(NC(C4=NC(C(N/C(=C\C)/C5=NC(C(NC(=C)C(NC(=C)C6=NC(=CO6)C6=C(C=CC(C(NC(=C)C(NC(=C)C(NC(=C)C(N)=O)=O)=O)=O)=N6)C1=N2)=O)=O)=C(C)O5)=O)=CS4)OC)=O)=C(C)O3)=O)[C@@H](C)O)=O
Computed Properties
- Exact Mass: 1230.3037
- Monoisotopic Mass: 1230.30321192g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 12
- Hydrogen Bond Acceptor Count: 24
- Heavy Atom Count: 87
- Rotatable Bond Count: 10
- Complexity: 2880
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.8
- Topological Polar Surface Area: 528?2
Experimental Properties
- PSA: 471.44
Alaninamide,L-threonyl-2-(1-amino-3-hydroxy-1-propenyl)-5-methyl-4-oxazolecarbonyl-2-(aminomethoxymethyl)-4-thiazolecarbonyl-2-(1-amino-1-propenyl)-5-methyl-4-oxazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI) Related Literature
-
James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
-
Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
102489-41-8 (Alaninamide,L-threonyl-2-(1-amino-3-hydroxy-1-propenyl)-5-methyl-4-oxazolecarbonyl-2-(aminomethoxymethyl)-4-thiazolecarbonyl-2-(1-amino-1-propenyl)-5-methyl-4-oxazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI)) Related Products
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