3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-(4-cyclohexylcyclohexyl)methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-(4-cyclohexylcyclohexyl)methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-(4-cyclohexylcyclohexyl)methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[[[[4-butoxy-2,3-bis(methylsulfonyl)anilino]-oxomethyl]amino]-(4-cyclohexylcyclohexyl)methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-(4-cyclohexylcyclohexyl)methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[[(4-butoxy-2,3-dimesyl-phenyl)carbamoylamino]-(4-cyclohexylcyclohexyl)methyl]benzoyl]amino]propionic acid Formula: C36H51N3O9S2 MolecularWeight: 733.93484

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C(=C(C=C1)NC(=O)NC(C2CCC(CC2)C3CCCCC3)C4=CC=C(C=C4)C(=O)NCCC(=O)O)S(=O)(=O)C)S(=O)(=O)C

Isomeric SMILES

CCCCOC1=C(C(=C(C=C1)NC(=O)NC(C2CCC(CC2)C3CCCCC3)C4=CC=C(C=C4)C(=O)NCCC(=O)O)S(=O)(=O)C)S(=O)(=O)C

InChI

InChI=1S/C36H51N3O9S2/c1-4-5-23-48-30-20-19-29(33(49(2,44)45)34(30)50(3,46)47)38-36(43)39-32(26-13-11-25(12-14-26)24-9-7-6-8-10-24)27-15-17-28(18-16-27)35(42)37-22-21-31(40)41/h15-20,24-26,32H,4-14,21-23H2,1-3H3,(H,37,42)(H,40,41)(H2,38,39,43)