3-[[3-azanyl-4-[4-(2-phenylethanoyl)-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-azanyl-4-[4-(2-phenylethanoyl)-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-amino-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-amino-4-[4-(1-oxo-2-phenylethyl)-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-amino-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-amino-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C28H31N5O4 MolecularWeight: 501.57684

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CC2=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)CC2=CC=CC=C2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)N

InChI

InChI=1S/C28H31N5O4/c29-23-17-21(28(37)31-24(18-27(35)36)22-8-4-11-30-19-22)9-10-25(23)32-12-5-13-33(15-14-32)26(34)16-20-6-2-1-3-7-20/h1-4,6-11,17,19,24H,5,12-16,18,29H2,(H,31,37)(H,35,36)