4-methylsulfanyl-2-[phenethyl-[3-[(3-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonyl-amino]butanoic acid

Systemtic Name: 4-methylsulfanyl-2-[phenethyl-[3-[(3-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonyl-amino]butanoic acid Openeye Name: 4-methylsulfanyl-2-[phenethyl-[3-[(3-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]butanoic acid CAS Name: 2-[[[3-[(3-mercapto-2-pyrrolidinyl)methylamino]phenyl]-oxomethyl]-phenethylamino]-4-(methylthio)butanoic acid IUPAC Name: 4-methylsulfanyl-2-[phenethyl-[3-[(3-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]butanoic acid Traditional Name: 2-[[3-[(3-mercaptopyrrolidin-2-yl)methylamino]benzoyl]-phenethyl-amino]-4-(methylthio)butyric acid Formula: C25H33N3O3S2 MolecularWeight: 487.67782

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)N(CCC1=CC=CC=C1)C(=O)C2=CC(=CC=C2)NCC3C(CCN3)S

Isomeric SMILES

CSCCC(C(=O)O)N(CCC1=CC=CC=C1)C(=O)C2=CC(=CC=C2)NCC3C(CCN3)S

InChI

InChI=1S/C25H33N3O3S2/c1-33-15-12-22(25(30)31)28(14-11-18-6-3-2-4-7-18)24(29)19-8-5-9-20(16-19)27-17-21-23(32)10-13-26-21/h2-9,16,21-23,26-27,32H,10-15,17H2,1H3,(H,30,31)