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

Systemtic Name: 3-[[4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)-3-(thiophen-2-ylcarbonylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[4-[4-[cyclopropyl(oxo)methyl]-1,4-diazepan-1-yl]-3-[[oxo(thiophen-2-yl)methyl]amino]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(2-thenoylamino)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)C2CC2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)C5=CC=CS5

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2CC2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)C5=CC=CS5

InChI

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