2-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]-3-phenyl-propanoic acid Openeye Name: 2-[benzyl-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[2-(cyclohexylmethylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]-3-phenylpropanoic acid IUPAC Name: 2-[benzyl-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-phenylpropanoic acid Traditional Name: 2-[benzyl-[[2-(cyclohexylmethylthio)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-phenyl-propionic acid Formula: C30H32N2O4S3 MolecularWeight: 580.78108

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CSC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)N(CC4=CC=CC=C4)C(CC5=CC=CC=C5)C(=O)O

Isomeric SMILES

C1CCC(CC1)CSC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)N(CC4=CC=CC=C4)C(CC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C30H32N2O4S3/c33-29(34)27(18-22-10-4-1-5-11-22)32(20-23-12-6-2-7-13-23)39(35,36)25-16-17-26-28(19-25)38-30(31-26)37-21-24-14-8-3-9-15-24/h1-2,4-7,10-13,16-17,19,24,27H,3,8-9,14-15,18,20-21H2,(H,33,34)