3-[[3-azanyl-4-[4-(4-cyanophenyl)carbonyl-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-azanyl-4-[4-(4-cyanophenyl)carbonyl-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-amino-4-[4-[(4-cyanophenyl)-oxomethyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C28H28N6O4 MolecularWeight: 512.55972

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC=C(C=C2)C#N)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)N

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC=C(C=C2)C#N)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)N

InChI

InChI=1S/C28H28N6O4/c29-17-19-4-6-20(7-5-19)28(38)34-12-2-11-33(13-14-34)25-9-8-21(15-23(25)30)27(37)32-24(16-26(35)36)22-3-1-10-31-18-22/h1,3-10,15,18,24H,2,11-14,16,30H2,(H,32,37)(H,35,36)