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

Systemtic Name: 3-[[3-azanyl-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-amino-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-amino-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-amino-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-amino-4-(4-carbomethoxy-1,4-diazepan-1-yl)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C22H27N5O5 MolecularWeight: 441.48028

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N

InChI

InChI=1S/C22H27N5O5/c1-32-22(31)27-9-3-8-26(10-11-27)19-6-5-15(12-17(19)23)21(30)25-18(13-20(28)29)16-4-2-7-24-14-16/h2,4-7,12,14,18H,3,8-11,13,23H2,1H3,(H,25,30)(H,28,29)