3-[[4-[[(5-bromanyl-1,3-benzothiazol-2-yl)carbamoyl-(4-cyclohexylphenyl)amino]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[[(5-bromanyl-1,3-benzothiazol-2-yl)carbamoyl-(4-cyclohexylphenyl)amino]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[[N-[(5-bromo-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexyl-anilino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[(N-[[(5-bromo-1,3-benzothiazol-2-yl)amino]-oxomethyl]-4-cyclohexylanilino)methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[[N-[(5-bromo-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[[N-[(5-bromo-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexyl-anilino]methyl]benzoyl]amino]propionic acid Formula: C31H31BrN4O4S MolecularWeight: 635.57124

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCCC(=O)O)C(=O)NC4=NC5=C(S4)C=CC(=C5)Br

Isomeric SMILES

C1CCC(CC1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCCC(=O)O)C(=O)NC4=NC5=C(S4)C=CC(=C5)Br

InChI

InChI=1S/C31H31BrN4O4S/c32-24-12-15-27-26(18-24)34-30(41-27)35-31(40)36(25-13-10-22(11-14-25)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(39)33-17-16-28(37)38/h6-15,18,21H,1-5,16-17,19H2,(H,33,39)(H,37,38)(H,34,35,40)