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

Systemtic Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(thiophen-2-ylcarbonylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[4-(4-methoxycarbonyl-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-methoxycarbonyl-1,4-diazepan-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-1,4-diazepan-1-yl)-3-(2-thenoylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C27H29N5O6S MolecularWeight: 551.61406

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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)NC(=O)C4=CC=CS4

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)NC(=O)C4=CC=CS4

InChI

InChI=1S/C27H29N5O6S/c1-38-27(37)32-11-4-10-31(12-13-32)22-8-7-18(15-21(22)30-26(36)23-6-3-14-39-23)25(35)29-20(16-24(33)34)19-5-2-9-28-17-19/h2-3,5-9,14-15,17,20H,4,10-13,16H2,1H3,(H,29,35)(H,30,36)(H,33,34)