3-[[3-(cyclohexylcarbonylamino)-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-(cyclohexylcarbonylamino)-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(cyclohexanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[cyclohexyl(oxo)methyl]amino]-4-[4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(cyclohexanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(cyclohexanecarbonylamino)-4-[4-(2-thenoyl)piperazino]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C31H35N5O5S MolecularWeight: 589.7051

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N4CCN(CC4)C(=O)C5=CC=CS5

Isomeric SMILES

C1CCC(CC1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N4CCN(CC4)C(=O)C5=CC=CS5

InChI

InChI=1S/C31H35N5O5S/c37-28(38)19-24(23-8-4-12-32-20-23)33-30(40)22-10-11-26(25(18-22)34-29(39)21-6-2-1-3-7-21)35-13-15-36(16-14-35)31(41)27-9-5-17-42-27/h4-5,8-12,17-18,20-21,24H,1-3,6-7,13-16,19H2,(H,33,40)(H,34,39)(H,37,38)