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

Systemtic Name: 2-azanyl-2-(butanoylamino)-3-(1H-indol-3-yl)-3-[2-(phenylsulfonyl)piperazin-1-yl]carbonyl-hexanoic acid Openeye Name: 2-amino-3-[2-(benzenesulfonyl)piperazine-1-carbonyl]-2-(butanoylamino)-3-(1H-indol-3-yl)hexanoic acid CAS Name: 2-amino-3-[[2-(benzenesulfonyl)-1-piperazinyl]-oxomethyl]-3-(1H-indol-3-yl)-2-(1-oxobutylamino)hexanoic acid IUPAC Name: 2-amino-3-[2-(benzenesulfonyl)piperazine-1-carbonyl]-2-(butanoylamino)-3-(1H-indol-3-yl)hexanoic acid Traditional Name: 2-amino-3-(2-besylpiperazine-1-carbonyl)-2-butyramido-3-(1H-indol-3-yl)hexanoic acid Formula: C29H37N5O6S MolecularWeight: 583.69898

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H37N5O6S/c1-3-10-24(35)33-29(30,27(37)38)28(15-4-2,22-18-32-23-14-9-8-13-21(22)23)26(36)34-17-16-31-19-25(34)41(39,40)20-11-6-5-7-12-20/h5-9,11-14,18,25,31-32H,3-4,10,15-17,19,30H2,1-2H3,(H,33,35)(H,37,38)