4-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]pentanoic acid

Systemtic Name: 4-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]pentanoic acid Openeye Name: 2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-4-methyl-pentanoic acid CAS Name: 4-methyl-2-[[2-(pentylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]pentanoic acid IUPAC Name: 2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-4-methylpentanoic acid Traditional Name: 2-[[2-(amylthio)-1,3-benzothiazol-6-yl]sulfonyl-benzyl-amino]-4-methyl-valeric acid Formula: C25H32N2O4S3 MolecularWeight: 520.72758

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(CC(C)C)C(=O)O

Isomeric SMILES

CCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(CC(C)C)C(=O)O

InChI

InChI=1S/C25H32N2O4S3/c1-4-5-9-14-32-25-26-21-13-12-20(16-23(21)33-25)34(30,31)27(17-19-10-7-6-8-11-19)22(24(28)29)15-18(2)3/h6-8,10-13,16,18,22H,4-5,9,14-15,17H2,1-3H3,(H,28,29)