Basic information
- CAS
79397-11-8- Standard SMILES
COC(=O)[C@@H]1CSSC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1- InChIKey
NMBLROVPVHHKLN-WLNPFYQQSA-N- Molecular formula
- C30H48N8O10S2
- Average molar mass
- 744.9 g/mol
- Monoisotopic mass
- 744.2934821
Overview
inhibits vitamin K-dependent carboxylase; hexapeptide analog of prothrombin precursor sequence 18-23
Names & identifiers
- Preferred name
- Acetylcysteinyl-leucyl-glutamyl-glutamyl-prolyl-cysteine methyl ester cyclic disulfide
- IUPAC
- methyl (3S,6S,9S,12R,17R,20S)-12-acetamido-3,6-bis(3-amino-3-oxopropyl)-9-(2-methylpropyl)-2,5,8,11,19-pentaoxo-14,15-dithia-1,4,7,10,18-pentazabicyclo[18.3.0]tricosane-17-carboxylate
- English name
- acetylcysteinyl-leucyl-glutamyl-glutamyl-prolyl-cysteine methyl ester cyclic disulfide
- Molecular formula
- C30H46N6O12S2
- Molecular weight
- 746.85
Names & synonyms
AclggpcmAc-Cys-leu-glu-glu-pro-cys-ome cyclic disulfideAcetylcysteinyl-leucyl-glutamyl-glutamyl-prolyl-cysteine methyl ester cyclic disulfide79397-11-8L-Cysteine, N-acetyl-L-cysteinyl-L-leucyl-L-alpha-glutamyl-L-alpha-glutamyl-L-prolyl-, 6-methyl ester, cyclic (1-6)-disulfideRefChem:109133L-Cysteine, N-acetyl-L-cysteinyl-L-leucyl-L-α-glutamyl-L-α-glutamyl-L-prolyl-, 6-methyl ester, cyclic (1→6)-disulfide (9CI)
Database identifiers
- CAS
79397-11-8- PubChem CID
- 129010940
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 329 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,300
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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