2-azanyl-2-(butanoylamino)-3-(1H-indol-3-yl)-3-[1-(phenylsulfonyl)piperidin-4-yl]carbonyl-hexanoic acid

Systemtic Name: 2-azanyl-2-(butanoylamino)-3-(1H-indol-3-yl)-3-[1-(phenylsulfonyl)piperidin-4-yl]carbonyl-hexanoic acid Openeye Name: 2-amino-3-[1-(benzenesulfonyl)piperidine-4-carbonyl]-2-(butanoylamino)-3-(1H-indol-3-yl)hexanoic acid CAS Name: 2-amino-3-[[1-(benzenesulfonyl)-4-piperidinyl]-oxomethyl]-3-(1H-indol-3-yl)-2-(1-oxobutylamino)hexanoic acid IUPAC Name: 2-amino-3-[1-(benzenesulfonyl)piperidine-4-carbonyl]-2-(butanoylamino)-3-(1H-indol-3-yl)hexanoic acid Traditional Name: 2-amino-3-(1-besylisonipecotoyl)-2-butyramido-3-(1H-indol-3-yl)hexanoic acid Formula: C30H38N4O6S MolecularWeight: 582.71092

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC(C(=O)O)(C(CCC)(C1=CNC2=CC=CC=C21)C(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)N

Isomeric SMILES

CCCC(=O)NC(C(=O)O)(C(CCC)(C1=CNC2=CC=CC=C21)C(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)N

InChI

InChI=1S/C30H38N4O6S/c1-3-10-26(35)33-30(31,28(37)38)29(17-4-2,24-20-32-25-14-9-8-13-23(24)25)27(36)21-15-18-34(19-16-21)41(39,40)22-11-6-5-7-12-22/h5-9,11-14,20-21,32H,3-4,10,15-19,31H2,1-2H3,(H,33,35)(H,37,38)