2-[3-oxidanylidene-4-phenethyl-8-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid

Systemtic Name: 2-[3-oxidanylidene-4-phenethyl-8-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid Openeye Name: 2-[3-oxo-4-phenethyl-8-[[(E)-3-(4-pyridyl)prop-2-enoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid CAS Name: 2-[3-oxo-8-[[(E)-1-oxo-3-pyridin-4-ylprop-2-enyl]amino]-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid IUPAC Name: 2-[3-oxo-4-phenethyl-8-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Traditional Name: 2-[3-keto-4-phenethyl-8-[[(E)-3-(4-pyridyl)acryloyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Formula: C27H26N4O4 MolecularWeight: 470.51974

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C=C(C=C2)NC(=O)C=CC3=CC=NC=C3)NC(C(=O)N1CCC4=CC=CC=C4)CC(=O)O

Isomeric SMILES

C1C2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=NC=C3)NC(C(=O)N1CCC4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C27H26N4O4/c32-25(9-6-20-10-13-28-14-11-20)29-22-8-7-21-18-31(15-12-19-4-2-1-3-5-19)27(35)24(17-26(33)34)30-23(21)16-22/h1-11,13-14,16,24,30H,12,15,17-18H2,(H,29,32)(H,33,34)/b9-6+