3-[[4-[[4-(cyclohexen-1-yl)cyclohexyl]-[(5-methylsulfonylthiophen-2-yl)carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[[4-(cyclohexen-1-yl)cyclohexyl]-[(5-methylsulfonylthiophen-2-yl)carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[[4-(cyclohexen-1-yl)cyclohexyl]-[(5-methylsulfonyl-2-thienyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[[4-(1-cyclohexenyl)cyclohexyl]-[[[(5-methylsulfonyl-2-thiophenyl)amino]-oxomethyl]amino]methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)cyclohexyl]-[(5-methylsulfonylthiophen-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[[4-(cyclohexen-1-yl)cyclohexyl]-[(5-mesyl-2-thienyl)carbamoylamino]methyl]benzoyl]amino]propionic acid Formula: C29H37N3O6S2 MolecularWeight: 587.75058

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(S1)NC(=O)NC(C2CCC(CC2)C3=CCCCC3)C4=CC=C(C=C4)C(=O)NCCC(=O)O

Isomeric SMILES

CS(=O)(=O)C1=CC=C(S1)NC(=O)NC(C2CCC(CC2)C3=CCCCC3)C4=CC=C(C=C4)C(=O)NCCC(=O)O

InChI

InChI=1S/C29H37N3O6S2/c1-40(37,38)26-16-15-24(39-26)31-29(36)32-27(21-9-7-20(8-10-21)19-5-3-2-4-6-19)22-11-13-23(14-12-22)28(35)30-18-17-25(33)34/h5,11-16,20-21,27H,2-4,6-10,17-18H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36)