Basic information
- Standard SMILES
COC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@H](CC[C@H](Cc3ccccc3)C(=O)N[C@H]3CCCCN(c4ccc(Cl)cc4)C3=O)Cc3ccccc3)C(=O)N21- InChIKey
LCFWZLRQSWWNLJ-HRBSCIILSA-N- Molecular formula
- C43H51ClN4O6S
- Average molar mass
- 787.4 g/mol
Names & identifiers
- Preferred name
- (4S,7S,10aS)-Methyl 4-((2R,5R)-2,5-dibenzyl-6-((S)-1-(4-chlorophenyl)-2-oxoazepan-3-ylamino)-6-oxohexanamido)-5-oxooctahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate
- IUPAC
- methyl (4S,7S,10aS)-4-[[(2R,5R)-2,5-dibenzyl-6-[[(3S)-1-(4-chlorophenyl)-2-oxoazepan-3-yl]amino]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
Names & synonyms
SCHEMBL12525802LCFWZLRQSWWNLJ-HRBSCIILSA-N(4S,7S,10aS)-Methyl 4-((2R,5R)-2,5-dibenzyl-6-((S)-1-(4-chlorophenyl)-2-oxoazepan-3-ylamino)-6-oxohexanamido)-5-oxooctahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate
Database identifiers
- PubChem CID
- 68309903
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 14
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,300
Related reactions
1 records
Compound notes
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