(phenylmethyl) 4-[(2S)-3-oxidanyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-[(2S)-3-oxidanyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[(2S)-3-hydroxy-1-oxo-2-[[1-oxo-4-(1-pyrenyl)butyl]amino]propyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C36H37N3O5 MolecularWeight: 591.69608

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)C(CO)NC(=O)CCCC3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3

Isomeric SMILES

C1CN(CCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)[C@H](CO)NC(=O)CCCC3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3

InChI

InChI=1S/C36H37N3O5/c40-23-31(35(42)38-19-6-20-39(22-21-38)36(43)44-24-25-7-2-1-3-8-25)37-32(41)12-5-9-26-13-14-29-16-15-27-10-4-11-28-17-18-30(26)34(29)33(27)28/h1-4,7-8,10-11,13-18,31,40H,5-6,9,12,19-24H2,(H,37,41)/t31-/m0/s1