2-[[[2-[2-(4-fluorophenyl)ethyl]-5-[(3-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonylamino]methylsulfanyl]butanoic acid

Systemtic Name: 2-[[[2-[2-(4-fluorophenyl)ethyl]-5-[(3-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonylamino]methylsulfanyl]butanoic acid Openeye Name: 2-[[[2-[2-(4-fluorophenyl)ethyl]-5-[(3-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]methylsulfanyl]butanoic acid CAS Name: 2-[[[[2-[2-(4-fluorophenyl)ethyl]-5-[(3-mercapto-2-pyrrolidinyl)methylamino]phenyl]-oxomethyl]amino]methylthio]butanoic acid IUPAC Name: 2-[[[2-[2-(4-fluorophenyl)ethyl]-5-[(3-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]methylsulfanyl]butanoic acid Traditional Name: 2-[[[2-[2-(4-fluorophenyl)ethyl]-5-[(3-mercaptopyrrolidin-2-yl)methylamino]benzoyl]amino]methylthio]butyric acid Formula: C25H32FN3O3S2 MolecularWeight: 505.668283

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)SCNC(=O)C1=C(C=CC(=C1)NCC2C(CCN2)S)CCC3=CC=C(C=C3)F

Isomeric SMILES

CCC(C(=O)O)SCNC(=O)C1=C(C=CC(=C1)NCC2C(CCN2)S)CCC3=CC=C(C=C3)F

InChI

InChI=1S/C25H32FN3O3S2/c1-2-23(25(31)32)34-15-29-24(30)20-13-19(28-14-21-22(33)11-12-27-21)10-7-17(20)6-3-16-4-8-18(26)9-5-16/h4-5,7-10,13,21-23,27-28,33H,2-3,6,11-12,14-15H2,1H3,(H,29,30)(H,31,32)