(4R-(4alpha,5alpha,6beta,7beta))-3,3'-((Tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)-bis(methylene))bis(N-1H-benzimidazol-2-ylbenzamide)

HCID 444672

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Basic information

CAS: 183854-21-9
Standard SMILES: O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: UWSVAGUSMAEUKO-QHQGJXSCSA-N
Molecular formula: C49H44N8O5
Average molar mass: 824.9 g/mol
Monoisotopic mass: 824.34346653

Names & identifiers

Preferred name: (4R-(4alpha,5alpha,6beta,7beta))-3,3'-((Tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)-bis(methylene))bis(N-1H-benzimidazol-2-ylbenzamide)
IUPAC: N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide

Names & synonyms

sd146(4R-(4alpha,5alpha,6beta,7beta))-3,3'-((Tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)-bis(methylene))bis(N-1H-benzimidazol-2-ylbenzamide)DTXSID301714943,3'-{[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]bis(methylene)}bis[N-(1H-benzimidazol-2-yl)benzamide]N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-({3-[(1H-1,3-benzodiazol-2-yl)carbamoyl]phenyl}methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide3,3'-(((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl)bis(methylene))bis(N-(1H-benzimidazol-2-yl)benzamide)N-(1H-1,3-benzodiazol-2-yl)-3-(((4R,5S,6S,7R)-3-((3-((1H-1,3-benzodiazol-2-yl)carbamoyl)phenyl)methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl)methyl)benzamideRefChem:209200DTXCID9093985183854-21-9CHEMBL11266[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE]

Show more names

1bwb1qbtBDBM155SCHEMBL29370566DB02729N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamideNS00073026Q27451670

Database identifiers

CAS: 183854-21-9
PubChem CID: 444672
DTXSID: DTXSID30171494
ChEMBL: CHEMBL11266
Nikkaji: J816.652H

Properties

Computed structural properties

XLogP: 6.8
Topological polar surface area: 180 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 7
Rotatable bonds: 12
Heavy atoms: 62
Formal charge: 0
Complexity: 1,390

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

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