2-[(3-azanyl-1-pyrrolidin-1-yl-4-sulfanyl-butoxy)-(3-phenylpropanoyl)amino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[(3-azanyl-1-pyrrolidin-1-yl-4-sulfanyl-butoxy)-(3-phenylpropanoyl)amino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[(3-amino-1-pyrrolidin-1-yl-4-sulfanyl-butoxy)-(3-phenylpropanoyl)amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[3-amino-4-mercapto-1-(1-pyrrolidinyl)butoxy]-(1-oxo-3-phenylpropyl)amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[(3-amino-1-pyrrolidin-1-yl-4-sulfanylbutoxy)-(3-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[(3-amino-4-mercapto-1-pyrrolidino-butoxy)-hydrocinnamoyl-amino]-4-(methylthio)butyric acid Formula: C44H70N6O8S4 MolecularWeight: 939.322

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)N(C(=O)CCC1=CC=CC=C1)OC(CC(CS)N)N2CCCC2.CSCCC(C(=O)O)N(C(=O)CCC1=CC=CC=C1)OC(CC(CS)N)N2CCCC2

Isomeric SMILES

CSCCC(C(=O)O)N(C(=O)CCC1=CC=CC=C1)OC(CC(CS)N)N2CCCC2.CSCCC(C(=O)O)N(C(=O)CCC1=CC=CC=C1)OC(CC(CS)N)N2CCCC2

InChI

InChI=1S/2C22H35N3O4S2/c2*1-31-14-11-19(22(27)28)25(20(26)10-9-17-7-3-2-4-8-17)29-21(15-18(23)16-30)24-12-5-6-13-24/h2*2-4,7-8,18-19,21,30H,5-6,9-16,23H2,1H3,(H,27,28)