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

Systemtic Name: 2-azanyl-3-(1H-indol-3-yl)-3-[1-(phenylsulfonyl)piperidin-4-yl]carbonyl-2-(propanoylamino)hexanoic acid Openeye Name: 2-amino-3-[1-(benzenesulfonyl)piperidine-4-carbonyl]-3-(1H-indol-3-yl)-2-(propanoylamino)hexanoic acid CAS Name: 2-amino-3-[[1-(benzenesulfonyl)-4-piperidinyl]-oxomethyl]-3-(1H-indol-3-yl)-2-(1-oxopropylamino)hexanoic acid IUPAC Name: 2-amino-3-[1-(benzenesulfonyl)piperidine-4-carbonyl]-3-(1H-indol-3-yl)-2-(propanoylamino)hexanoic acid Traditional Name: 2-amino-3-(1-besylisonipecotoyl)-3-(1H-indol-3-yl)-2-propionamido-hexanoic acid Formula: C29H36N4O6S MolecularWeight: 568.68434

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H36N4O6S/c1-3-16-28(29(30,27(36)37)32-25(34)4-2,23-19-31-24-13-9-8-12-22(23)24)26(35)20-14-17-33(18-15-20)40(38,39)21-10-6-5-7-11-21/h5-13,19-20,31H,3-4,14-18,30H2,1-2H3,(H,32,34)(H,36,37)