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

Systemtic Name: 3-[[3-azanyl-4-[4-(phenylcarbonyl)-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-amino-4-(4-benzoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-amino-4-(4-benzoyl-1,4-diazepan-1-yl)phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-amino-4-(4-benzoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-amino-4-(4-benzoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C27H29N5O4 MolecularWeight: 487.55026

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C27H29N5O4/c28-22-16-20(26(35)30-23(17-25(33)34)21-8-4-11-29-18-21)9-10-24(22)31-12-5-13-32(15-14-31)27(36)19-6-2-1-3-7-19/h1-4,6-11,16,18,23H,5,12-15,17,28H2,(H,30,35)(H,33,34)