2-[4-((11S,11aS)-7,8-Dimethoxy-11-hydroxy-5-oxo-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-10-carbonyloxymethyl)-phenoxycarbonylamino]-pentanedioic acid

HCID 69031981
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Basic information

Standard SMILES
COc1cc2c(cc1OC)N(C(=O)OCc1ccc(OC(=O)NC(CCC(=O)O)C(=O)O)cc1)[C@@H](O)[C@@H]1CCCN1C2=O
InChIKey
NHAOKYJQOWSMJY-RKAXTOOVSA-N
Molecular formula
C28H31N3O12
Average molar mass
601.6 g/mol

Names & identifiers

Preferred name
2-[4-((11S,11aS)-7,8-Dimethoxy-11-hydroxy-5-oxo-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-10-carbonyloxymethyl)-phenoxycarbonylamino]-pentanedioic acid
IUPAC
2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid

Names & synonyms

SCHEMBL4408731NHAOKYJQOWSMJY-RKAXTOOVSA-N2-[4-((11S,11aS)-7,8-Dimethoxy-11-hydroxy-5-oxo-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-10-carbonyloxymethyl)-phenoxycarbonylamino]-pentanedioic acid

Database identifiers

PubChem CID
69031981

Properties

Computed structural properties

XLogP
2
Topological polar surface area
201 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
12
Rotatable bonds
12
Heavy atoms
43

Related reactions

1 records
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Compound notes

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