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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(Cc4cccnc4)C3=O)Cc3ccccc3)C(=O)N21- InChIKey
GRLZQQSKFMXHEO-BAWVVKEJSA-N- Molecular formula
- C43H53N5O6S
- Average molar mass
- 768 g/mol
- Monoisotopic mass
- 767.3716556
Names & identifiers
- Preferred name
- (4S,7S,10aS)-Methyl 4-((2R,5R)-2,5-dibenzyl-6-oxo-6-((S)-2-oxo-1-(pyridin-3-ylmethyl)azepan-3-ylamino)hexanamido)-5-oxooctahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate
- IUPAC
- methyl (4S,7S,10aS)-4-[[(2R,5R)-2,5-dibenzyl-6-oxo-6-[[(3S)-2-oxo-1-(pyridin-3-ylmethyl)azepan-3-yl]amino]hexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
Names & synonyms
SCHEMBL12525754GRLZQQSKFMXHEO-BAWVVKEJSA-N(4S,7S,10aS)-Methyl 4-((2R,5R)-2,5-dibenzyl-6-oxo-6-((S)-2-oxo-1-(pyridin-3-ylmethyl)azepan-3-ylamino)hexanamido)-5-oxooctahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate
Database identifiers
- PubChem CID
- 68309862
Properties
Computed structural propertiesFilling in
- XLogP
- 5.6
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 15
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,290
Related reactions
1 records
Compound notes
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