Basic information
- Standard SMILES
COC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@H](/C=C/[C@H](Cc3ccccc3)C(=O)N[C@H]3CCS[C@H]4CCC[C@@H](C(=O)OC)N4C3=O)Cc3ccccc3)C(=O)N21- InChIKey
FXXLGRZBLDMUIL-KWNFFEMHSA-N- Molecular formula
- C42H52N4O8S2
- Average molar mass
- 805 g/mol
Names & identifiers
- Preferred name
- Dimethyl (4S,7S,10aS,4'S,7'S,10a'S)-4,4'-(((2S,3E,5S)-2,5-dibenzyl-1,6-dioxo-3-hexene-1,6-diyl)diimino)bis(5-oxooctahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate)
- IUPAC
- methyl (4S,7S,10aS)-4-[[(E,2S,5S)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-dibenzyl-6-oxohex-3-enoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
Names & synonyms
SCHEMBL12525732FXXLGRZBLDMUIL-KWNFFEMHSA-NDimethyl (4S,7S,10aS,4'S,7'S,10a'S)-4,4'-(((2S,3E,5S)-2,5-dibenzyl-1,6-dioxo-3-hexene-1,6-diyl)diimino)bis(5-oxooctahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate)
Database identifiers
- PubChem CID
- 68309843
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 202 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 14
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,330
Related reactions
1 records
Compound notes
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