1-({(4r,7s,13s,16r)-7-(2-Amino-2-oxoethyl)-13-[(2s)-butan-2-yl]-16-(4-ethoxybenzyl)-10-[(1r)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-l-prolyl-l-ornithylglycinamide
Basic information
- Standard SMILES
CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1- InChIKey
VWXRQYYUEIYXCZ-AVTFEHRISA-N- Molecular formula
- C43H67N11O12S2
- Average molar mass
- 994.2 g/mol
Names & identifiers
- Preferred name
- 1-({(4r,7s,13s,16r)-7-(2-Amino-2-oxoethyl)-13-[(2s)-butan-2-yl]-16-(4-ethoxybenzyl)-10-[(1r)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-l-prolyl-l-ornithylglycinamide
- IUPAC
- (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Names & synonyms
1-({(4r,7s,13s,16r)-7-(2-amino-2-oxoethyl)-13-[(2s)-butan-2-yl]-16-(4-ethoxybenzyl)-10-[(1r)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-l-prolyl-l-ornithylglycinamideC43H67N11O12S2Atosiban (Standard)Atosiban (USAN/INN)SCHEMBL1648581VWXRQYYUEIYXCZ-AVTFEHRISA-NHY-17572RHY-17572NS00004044D03008Q421322BRD-A85261566-001-01-7
Show more names
BRD-A85261566-001-02-5(2S)-N-[(1S)-4-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]butyl]-1-[(4R,7S,13S,16R)-7-(2-amino-2-oxo-ethyl)-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Database identifiers
- PubChem CID
- 68613
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 416 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 18
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,770
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Related reactions
4 records
Compound notes
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