[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate

C21H27N3O3S — CID 51724420

IUPAC[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
SMILESCSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1C#N
InChIInChI=1S/C21H27N3O3S/c1-12-6-4-5-7-17(12)23-19(25)13(2)27-21(26)15-10-18(14-8-9-14)24-20(28-3)16(15)11-22/h10,12-14,17H,4-9H2,1-3H3,(H,23,25)/t12-,13-,17-/m1/s1
InChIKeyMLDPTQXFSUXVHH-PBFPGSCMSA-N
MW401.53 g/mol
LogP3.79
Rot. Bonds6

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate (PubChem CID 51724420) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
PubChem CID51724420
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
SMILESCSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1C#N
InChIInChI=1S/C21H27N3O3S/c1-12-6-4-5-7-17(12)23-19(25)13(2)27-21(26)15-10-18(14-8-9-14)24-20(28-3)16(15)11-22/h10,12-14,17H,4-9H2,1-3H3,(H,23,25)/t12-,13-,17-/m1/s1
InChIKeyMLDPTQXFSUXVHH-PBFPGSCMSA-N
XLogP3.79
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42894531
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012914
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387994
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987313
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 11925017
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 11925019
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methoxypyridine-3-carboxylate
CID 52514361
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42120239
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 5236107
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate
CID 42982196

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate (CID 51724420) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate is CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1C#N.
What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The InChIKey is MLDPTQXFSUXVHH-PBFPGSCMSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-12-6-4-5-7-17(12)23-19(25)13(2)27-21(26)15-10-18(14-8-9-14)24-20(28-3)16(15)11-22/h10,12-14,17H,4-9H2,1-3H3,(H,23,25)/t12-,13-,17-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 51724420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).