3-[[3-(cyclopropylcarbonylamino)-4-(4-thiophen-2-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-(cyclopropylcarbonylamino)-4-(4-thiophen-2-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[cyclopropyl(oxo)methyl]amino]-4-[4-[oxo(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(cyclopropanecarbonylamino)-4-[4-(2-thenoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C29H31N5O5S MolecularWeight: 561.65194

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC=CS2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)C5CC5

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC=CS2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)C5CC5

InChI

InChI=1S/C29H31N5O5S/c35-26(36)17-22(21-4-1-10-30-18-21)31-28(38)20-8-9-24(23(16-20)32-27(37)19-6-7-19)33-11-3-12-34(14-13-33)29(39)25-5-2-15-40-25/h1-2,4-5,8-10,15-16,18-19,22H,3,6-7,11-14,17H2,(H,31,38)(H,32,37)(H,35,36)