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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]3CCCC[C@H]4CCCCN4C3=O)Cc3ccccc3)C(=O)N21- InChIKey
YBBJPPFDDFOYEM-KMULWDGJSA-N- Molecular formula
- C42H56N4O6S
- Average molar mass
- 745 g/mol
- Monoisotopic mass
- 744.39205669
Names & identifiers
- Preferred name
- (4S,7S,10aS)-Methyl 4-((2R,5R)-2,5-dibenzyl-6-oxo-6-((7S,11aS)-6-oxodecahydro-1H-pyrido[1,2-a]azocin-7-ylamino)hexanamido)-5-oxooctahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate
- IUPAC
- methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-2,5-dibenzyl-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
Names & synonyms
SCHEMBL12525793YBBJPPFDDFOYEM-KMULWDGJSA-N(4S,7S,10aS)-Methyl 4-((2R,5R)-2,5-dibenzyl-6-oxo-6-((7S,11aS)-6-oxodecahydro-1H-pyrido[1,2-a]azocin-7-ylamino)hexanamido)-5-oxooctahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate
Database identifiers
- PubChem CID
- 68309894
Properties
Computed structural propertiesFilling in
- XLogP
- 6.4
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 13
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,250
Related reactions
1 records
Compound notes
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