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

Systemtic Name: 2-azanyl-2-(butanoylamino)-3-(1H-indol-3-yl)-3-[1-(phenylcarbonyl)piperidin-4-yl]carbonyl-hexanoic acid Openeye Name: 2-amino-3-(1-benzoylpiperidine-4-carbonyl)-2-(butanoylamino)-3-(1H-indol-3-yl)hexanoic acid CAS Name: 2-amino-3-[(1-benzoyl-4-piperidinyl)-oxomethyl]-3-(1H-indol-3-yl)-2-(1-oxobutylamino)hexanoic acid IUPAC Name: 2-amino-3-(1-benzoylpiperidine-4-carbonyl)-2-(butanoylamino)-3-(1H-indol-3-yl)hexanoic acid Traditional Name: 2-amino-3-(1-benzoylisonipecotoyl)-2-butyramido-3-(1H-indol-3-yl)hexanoic acid Formula: C31H38N4O5 MolecularWeight: 546.65722

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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)C(=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)C(=O)C4=CC=CC=C4)N

InChI

InChI=1S/C31H38N4O5/c1-3-10-26(36)34-31(32,29(39)40)30(17-4-2,24-20-33-25-14-9-8-13-23(24)25)27(37)21-15-18-35(19-16-21)28(38)22-11-6-5-7-12-22/h5-9,11-14,20-21,33H,3-4,10,15-19,32H2,1-2H3,(H,34,36)(H,39,40)