2-[1-(2,4-dimethylpentan-3-yl)-3-(1H-indol-2-ylcarbonylamino)-4-propanoyl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid

Systemtic Name: 2-[1-(2,4-dimethylpentan-3-yl)-3-(1H-indol-2-ylcarbonylamino)-4-propanoyl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid Openeye Name: 2-[3-(1H-indole-2-carbonylamino)-1-(1-isopropyl-2-methyl-propyl)-4-propanoyl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid CAS Name: 2-[[1-(2,4-dimethylpentan-3-yl)-3-[[1H-indol-2-yl(oxo)methyl]amino]-4-(1-oxopropyl)-2-piperazinyl]thio]-3-pyridinecarboxylic acid IUPAC Name: 2-[1-(2,4-dimethylpentan-3-yl)-3-(1H-indole-2-carbonylamino)-4-propanoylpiperazin-2-yl]sulfanylpyridine-3-carboxylic acid Traditional Name: 2-[[3-(1H-indole-2-carbonylamino)-1-(1-isopropyl-2-methyl-propyl)-4-propionyl-piperazin-2-yl]thio]nicotinic acid Formula: C29H37N5O4S MolecularWeight: 551.70018

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1CCN(C(C1NC(=O)C2=CC3=CC=CC=C3N2)SC4=C(C=CC=N4)C(=O)O)C(C(C)C)C(C)C

Isomeric SMILES

CCC(=O)N1CCN(C(C1NC(=O)C2=CC3=CC=CC=C3N2)SC4=C(C=CC=N4)C(=O)O)C(C(C)C)C(C)C

InChI

InChI=1S/C29H37N5O4S/c1-6-23(35)33-14-15-34(24(17(2)3)18(4)5)28(39-27-20(29(37)38)11-9-13-30-27)25(33)32-26(36)22-16-19-10-7-8-12-21(19)31-22/h7-13,16-18,24-25,28,31H,6,14-15H2,1-5H3,(H,32,36)(H,37,38)