tert-butyl 3-[[4-azanyl-4-oxidanylidene-2-[(phenylmethyl)carbamothioylamino]butanoyl]amino]-2-oxidanyl-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylate

Systemtic Name: tert-butyl 3-[[4-azanyl-4-oxidanylidene-2-[(phenylmethyl)carbamothioylamino]butanoyl]amino]-2-oxidanyl-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylate Openeye Name: tert-butyl 3-[[4-amino-2-(benzylcarbamothioylamino)-4-oxo-butanoyl]amino]-2-hydroxy-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylate CAS Name: 3-[[4-amino-1,4-dioxo-2-[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]butyl]amino]-2-hydroxy-1-(1-oxo-4-phenylbutyl)-2-pyrrolidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[[4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoyl]amino]-2-hydroxy-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylate Traditional Name: 3-[[4-amino-2-(benzylthiocarbamoylamino)-4-keto-butanoyl]amino]-2-hydroxy-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid tert-butyl ester Formula: C31H41N5O6S MolecularWeight: 611.75214

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1(C(CCN1C(=O)CCCC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=S)NCC3=CC=CC=C3)O

Isomeric SMILES

CC(C)(C)OC(=O)C1(C(CCN1C(=O)CCCC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=S)NCC3=CC=CC=C3)O

InChI

InChI=1S/C31H41N5O6S/c1-30(2,3)42-28(40)31(41)24(17-18-36(31)26(38)16-10-15-21-11-6-4-7-12-21)35-27(39)23(19-25(32)37)34-29(43)33-20-22-13-8-5-9-14-22/h4-9,11-14,23-24,41H,10,15-20H2,1-3H3,(H2,32,37)(H,35,39)(H2,33,34,43)