[1-[[1-(2,4-dimethylcyclohexyl)-2-oxidanyl-pentan-3-yl]amino]-1-oxidanylidene-3-quinolin-8-ylsulfanyl-propan-2-yl]carbamoylboron

Systemtic Name: [1-[[1-(2,4-dimethylcyclohexyl)-2-oxidanyl-pentan-3-yl]amino]-1-oxidanylidene-3-quinolin-8-ylsulfanyl-propan-2-yl]carbamoylboron Openeye Name: [2-[[3-(2,4-dimethylcyclohexyl)-1-ethyl-2-hydroxy-propyl]amino]-2-oxo-1-(8-quinolylsulfanylmethyl)ethyl]carbamoylboron CAS Name: [[[1-[[1-(2,4-dimethylcyclohexyl)-2-hydroxypentan-3-yl]amino]-1-oxo-3-(8-quinolinylthio)propan-2-yl]amino]-oxomethyl]boron IUPAC Name: [1-[[1-(2,4-dimethylcyclohexyl)-2-hydroxypentan-3-yl]amino]-1-oxo-3-quinolin-8-ylsulfanylpropan-2-yl]carbamoylboron Traditional Name: [2-[[3-(2,4-dimethylcyclohexyl)-1-ethyl-2-hydroxy-propyl]amino]-2-keto-1-[(8-quinolylthio)methyl]ethyl]carbamoylboron Formula: C26H36BN3O3S MolecularWeight: 481.45834

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Descriptors Computed from Structure

Canonical SMILES:

[B]C(=O)NC(CSC1=CC=CC2=C1N=CC=C2)C(=O)NC(CC)C(CC3CCC(CC3C)C)O

Isomeric SMILES

[B]C(=O)NC(CSC1=CC=CC2=C1N=CC=C2)C(=O)NC(CC)C(CC3CCC(CC3C)C)O

InChI

InChI=1S/C26H36BN3O3S/c1-4-20(22(31)14-19-11-10-16(2)13-17(19)3)29-25(32)21(30-26(27)33)15-34-23-9-5-7-18-8-6-12-28-24(18)23/h5-9,12,16-17,19-22,31H,4,10-11,13-15H2,1-3H3,(H,29,32)(H,30,33)