2-[3-(1H-indol-2-ylcarbonylamino)-1-nonan-5-yl-4-propanoyl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid

Systemtic Name: 2-[3-(1H-indol-2-ylcarbonylamino)-1-nonan-5-yl-4-propanoyl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid Openeye Name: 2-[1-(1-butylpentyl)-3-(1H-indole-2-carbonylamino)-4-propanoyl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid CAS Name: 2-[[3-[[1H-indol-2-yl(oxo)methyl]amino]-1-nonan-5-yl-4-(1-oxopropyl)-2-piperazinyl]thio]-3-pyridinecarboxylic acid IUPAC Name: 2-[3-(1H-indole-2-carbonylamino)-1-nonan-5-yl-4-propanoylpiperazin-2-yl]sulfanylpyridine-3-carboxylic acid Traditional Name: 2-[[1-(1-butylpentyl)-3-(1H-indole-2-carbonylamino)-4-propionyl-piperazin-2-yl]thio]nicotinic acid Formula: C31H41N5O4S MolecularWeight: 579.75334

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CCCC)N1CCN(C(C1SC2=C(C=CC=N2)C(=O)O)NC(=O)C3=CC4=CC=CC=C4N3)C(=O)CC

Isomeric SMILES

CCCCC(CCCC)N1CCN(C(C1SC2=C(C=CC=N2)C(=O)O)NC(=O)C3=CC4=CC=CC=C4N3)C(=O)CC

InChI

InChI=1S/C31H41N5O4S/c1-4-7-13-22(14-8-5-2)35-18-19-36(26(37)6-3)27(30(35)41-29-23(31(39)40)15-11-17-32-29)34-28(38)25-20-21-12-9-10-16-24(21)33-25/h9-12,15-17,20,22,27,30,33H,4-8,13-14,18-19H2,1-3H3,(H,34,38)(H,39,40)