[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate

C25H36N2O6 — CID 42982196

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)C2CCCC2)c(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1OC
InChIInChI=1S/C25H36N2O6/c1-15-9-5-8-12-19(15)26-23(28)16(2)33-25(30)18-13-21(31-3)22(32-4)14-20(18)27-24(29)17-10-6-7-11-17/h13-17,19H,5-12H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyYSINLTHUQVDPBB-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.07
Rot. Bonds8

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate (PubChem CID 42982196) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate
PubChem CID42982196
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)C2CCCC2)c(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1OC
InChIInChI=1S/C25H36N2O6/c1-15-9-5-8-12-19(15)26-23(28)16(2)33-25(30)18-13-21(31-3)22(32-4)14-20(18)27-24(29)17-10-6-7-11-17/h13-17,19H,5-12H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyYSINLTHUQVDPBB-UHFFFAOYSA-N
XLogP4.07
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate with MolForge

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Related Compounds

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583122
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate
CID 16578000
[(1R)-1-cyanoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812116
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 8876115
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methoxypyridine-3-carboxylate
CID 52514361
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
(2-amino-2-oxoethyl) 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812130
(2S)-2-(4,5-dimethoxy-2-methylanilino)-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11924075
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013759
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987313

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate (CID 42982196) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate is COc1cc(NC(=O)C2CCCC2)c(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1OC.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is YSINLTHUQVDPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-15-9-5-8-12-19(15)26-23(28)16(2)33-25(30)18-13-21(31-3)22(32-4)14-20(18)27-24(29)17-10-6-7-11-17/h13-17,19H,5-12H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 460.57 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 42982196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).