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

Systemtic Name: 2-[1-(dicyclohexylmethyl)-3-(1H-indol-2-ylcarbonylamino)-4-propanoyl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid Openeye Name: 2-[1-(dicyclohexylmethyl)-3-(1H-indole-2-carbonylamino)-4-propanoyl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid CAS Name: 2-[[1-(dicyclohexylmethyl)-3-[[1H-indol-2-yl(oxo)methyl]amino]-4-(1-oxopropyl)-2-piperazinyl]thio]-3-pyridinecarboxylic acid IUPAC Name: 2-[1-(dicyclohexylmethyl)-3-(1H-indole-2-carbonylamino)-4-propanoylpiperazin-2-yl]sulfanylpyridine-3-carboxylic acid Traditional Name: 2-[[1-(dicyclohexylmethyl)-3-(1H-indole-2-carbonylamino)-4-propionyl-piperazin-2-yl]thio]nicotinic acid Formula: C35H45N5O4S MolecularWeight: 631.8279

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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(C5CCCCC5)C6CCCCC6

Isomeric SMILES

CCC(=O)N1CCN(C(C1NC(=O)C2=CC3=CC=CC=C3N2)SC4=C(C=CC=N4)C(=O)O)C(C5CCCCC5)C6CCCCC6

InChI

InChI=1S/C35H45N5O4S/c1-2-29(41)39-20-21-40(30(23-12-5-3-6-13-23)24-14-7-4-8-15-24)34(45-33-26(35(43)44)17-11-19-36-33)31(39)38-32(42)28-22-25-16-9-10-18-27(25)37-28/h9-11,16-19,22-24,30-31,34,37H,2-8,12-15,20-21H2,1H3,(H,38,42)(H,43,44)