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

Systemtic Name: 4-methylsulfanyl-2-[[2-(2-phenylethynyl)-4-[(3-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonylamino]butanoic acid Openeye Name: 4-methylsulfanyl-2-[[2-(2-phenylethynyl)-4-[(3-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]butanoic acid CAS Name: 2-[[[4-[(3-mercapto-2-pyrrolidinyl)methylamino]-2-(2-phenylethynyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 4-methylsulfanyl-2-[[2-(2-phenylethynyl)-4-[(3-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]butanoic acid Traditional Name: 2-[[4-[(3-mercaptopyrrolidin-2-yl)methylamino]-2-(2-phenylethynyl)benzoyl]amino]-4-(methylthio)butyric acid Formula: C25H29N3O3S2 MolecularWeight: 483.64606

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)NCC2C(CCN2)S)C#CC3=CC=CC=C3

Isomeric SMILES

CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)NCC2C(CCN2)S)C#CC3=CC=CC=C3

InChI

InChI=1S/C25H29N3O3S2/c1-33-14-12-21(25(30)31)28-24(29)20-10-9-19(27-16-22-23(32)11-13-26-22)15-18(20)8-7-17-5-3-2-4-6-17/h2-6,9-10,15,21-23,26-27,32H,11-14,16H2,1H3,(H,28,29)(H,30,31)