[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate

C26H32N2O5S — CID 42972675

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)OC(C)C(=O)NC2CCCCC2C)c1
InChIInChI=1S/C26H32N2O5S/c1-17-9-4-6-13-22(17)28-25(30)18(2)33-26(31)21-12-5-7-14-23(21)34-16-24(29)27-19-10-8-11-20(15-19)32-3/h5,7-8,10-12,14-15,17-18,22H,4,6,9,13,16H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyCYOVXVUOGASYJL-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.67
Rot. Bonds9

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42972675) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42972675
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)OC(C)C(=O)NC2CCCCC2C)c1
InChIInChI=1S/C26H32N2O5S/c1-17-9-4-6-13-22(17)28-25(30)18(2)33-26(31)21-12-5-7-14-23(21)34-16-24(29)27-19-10-8-11-20(15-19)32-3/h5,7-8,10-12,14-15,17-18,22H,4,6,9,13,16H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyCYOVXVUOGASYJL-UHFFFAOYSA-N
XLogP4.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42977856
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42975745
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 9198399
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 78770136
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 55392351
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451413
N-(3-methoxyphenyl)-2-[[(1R,2S)-2-methylcyclohexyl]amino]acetamide
CID 1133388
2-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 17488278
2-(2-acetamidophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 126181557

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate (CID 42972675) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate is COc1cccc(NC(=O)CSc2ccccc2C(=O)OC(C)C(=O)NC2CCCCC2C)c1.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is CYOVXVUOGASYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-17-9-4-6-13-22(17)28-25(30)18(2)33-26(31)21-12-5-7-14-23(21)34-16-24(29)27-19-10-8-11-20(15-19)32-3/h5,7-8,10-12,14-15,17-18,22H,4,6,9,13,16H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 484.62 g/mol, XLogP of 4.67, 9 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-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42972675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).