2-[8-[methyl(2-piperazin-1-ylethyl)carbamoyl]-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid

Systemtic Name: 2-[8-[methyl(2-piperazin-1-ylethyl)carbamoyl]-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid Openeye Name: 2-[8-[methyl(2-piperazin-1-ylethyl)carbamoyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid CAS Name: 2-[8-[[methyl-[2-(1-piperazinyl)ethyl]amino]-oxomethyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid IUPAC Name: 2-[8-[methyl(2-piperazin-1-ylethyl)carbamoyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Traditional Name: 2-[3-keto-8-[methyl(2-piperazinoethyl)carbamoyl]-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Formula: C27H35N5O4 MolecularWeight: 493.5979

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCN1CCNCC1)C(=O)C2=CC3=C(CN(C(=O)C(N3)CC(=O)O)CCC4=CC=CC=C4)C=C2

Isomeric SMILES

CN(CCN1CCNCC1)C(=O)C2=CC3=C(CN(C(=O)C(N3)CC(=O)O)CCC4=CC=CC=C4)C=C2

InChI

InChI=1S/C27H35N5O4/c1-30(15-16-31-13-10-28-11-14-31)26(35)21-7-8-22-19-32(12-9-20-5-3-2-4-6-20)27(36)24(18-25(33)34)29-23(22)17-21/h2-8,17,24,28-29H,9-16,18-19H2,1H3,(H,33,34)