2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[3-[(3-mercapto-2-pyrrolidinyl)methyl-(3-methoxypropyl)amino]phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[3-[(3-mercaptopyrrolidin-2-yl)methyl-(3-methoxypropyl)amino]benzoyl]amino]-4-(methylthio)butyric acid Formula: C21H33N3O4S2 MolecularWeight: 455.63442

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Descriptors Computed from Structure

Canonical SMILES:

COCCCN(CC1C(CCN1)S)C2=CC=CC(=C2)C(=O)NC(CCSC)C(=O)O

Isomeric SMILES

COCCCN(CC1C(CCN1)S)C2=CC=CC(=C2)C(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C21H33N3O4S2/c1-28-11-4-10-24(14-18-19(29)7-9-22-18)16-6-3-5-15(13-16)20(25)23-17(21(26)27)8-12-30-2/h3,5-6,13,17-19,22,29H,4,7-12,14H2,1-2H3,(H,23,25)(H,26,27)