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

Systemtic Name: 2-azanyl-3-(1H-indol-3-yl)-3-[2-(phenylsulfonyl)piperazin-1-yl]carbonyl-2-(propanoylamino)hexanoic acid Openeye Name: 2-amino-3-[2-(benzenesulfonyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-(propanoylamino)hexanoic acid CAS Name: 2-amino-3-[[2-(benzenesulfonyl)-1-piperazinyl]-oxomethyl]-3-(1H-indol-3-yl)-2-(1-oxopropylamino)hexanoic acid IUPAC Name: 2-amino-3-[2-(benzenesulfonyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-(propanoylamino)hexanoic acid Traditional Name: 2-amino-3-(2-besylpiperazine-1-carbonyl)-3-(1H-indol-3-yl)-2-propionamido-hexanoic acid Formula: C28H35N5O6S MolecularWeight: 569.6724

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=CNC2=CC=CC=C21)(C(=O)N3CCNCC3S(=O)(=O)C4=CC=CC=C4)C(C(=O)O)(N)NC(=O)CC

Isomeric SMILES

CCCC(C1=CNC2=CC=CC=C21)(C(=O)N3CCNCC3S(=O)(=O)C4=CC=CC=C4)C(C(=O)O)(N)NC(=O)CC

InChI

InChI=1S/C28H35N5O6S/c1-3-14-27(28(29,26(36)37)32-23(34)4-2,21-17-31-22-13-9-8-12-20(21)22)25(35)33-16-15-30-18-24(33)40(38,39)19-10-6-5-7-11-19/h5-13,17,24,30-31H,3-4,14-16,18,29H2,1-2H3,(H,32,34)(H,36,37)