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

Systemtic Name: 3-[[3-(methoxycarbonylamino)-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-(methoxycarbonylamino)-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-(methoxycarbonylamino)-4-[4-[oxo(3-pyridinyl)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-(methoxycarbonylamino)-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-(carbomethoxyamino)-4-(4-nicotinoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C27H29N5O6S MolecularWeight: 551.61406

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CC=CS2)N3CCCN(CC3)C(=O)C4=CN=CC=C4

Isomeric SMILES

COC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CC=CS2)N3CCCN(CC3)C(=O)C4=CN=CC=C4

InChI

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