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]3C(=O)N(c4ccccc4)CCCC3(C)C)Cc3ccccc3)C(=O)N21- InChIKey
QKGDRXUTPDFABJ-UDVDMBPESA-N- Molecular formula
- C45H56N4O6S
- Average molar mass
- 781 g/mol
Names & identifiers
- Preferred name
- (4S,7S,10aS)-Methyl 4-((2R,5R)-2,5-dibenzyl-6-((S)-4,4-dimethyl-2-oxo-1-phenylazepan-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)-4,4-dimethyl-2-oxo-1-phenylazepan-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
SCHEMBL12525751QKGDRXUTPDFABJ-UDVDMBPESA-N(4S,7S,10aS)-Methyl 4-((2R,5R)-2,5-dibenzyl-6-((S)-4,4-dimethyl-2-oxo-1-phenylazepan-3-ylamino)-6-oxohexanamido)-5-oxooctahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate
Database identifiers
- PubChem CID
- 68309859
Properties
Computed structural properties
- XLogP
- 7.5
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 14
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,340
Related reactions
1 records
Compound notes
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