(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide

C25H30Cl2N2O3 — CID 100582282

IUPAC(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1
InChIInChI=1S/C25H30Cl2N2O3/c1-2-23(25(31)28-18-10-5-3-6-11-18)29(16-20-21(26)14-9-15-22(20)27)24(30)17-32-19-12-7-4-8-13-19/h4,7-9,12-15,18,23H,2-3,5-6,10-11,16-17H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyCPWIMBSOKDMPSI-QHCPKHFHSA-N
MW477.43 g/mol
LogP5.63
Rot. Bonds9

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide (PubChem CID 100582282) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
PubChem CID100582282
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1
InChIInChI=1S/C25H30Cl2N2O3/c1-2-23(25(31)28-18-10-5-3-6-11-18)29(16-20-21(26)14-9-15-22(20)27)24(30)17-32-19-12-7-4-8-13-19/h4,7-9,12-15,18,23H,2-3,5-6,10-11,16-17H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyCPWIMBSOKDMPSI-QHCPKHFHSA-N
XLogP5.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619042
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide
CID 100586923
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]butanamide
CID 132618215
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100656844
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 100582301
2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclohexylbutanamide
CID 132612093
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630338
(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100555429
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100569380
2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132616992
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100735263
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212525

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide (CID 100582282) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide?
The InChIKey is CPWIMBSOKDMPSI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-2-23(25(31)28-18-10-5-3-6-11-18)29(16-20-21(26)14-9-15-22(20)27)24(30)17-32-19-12-7-4-8-13-19/h4,7-9,12-15,18,23H,2-3,5-6,10-11,16-17H2,1H3,(H,28,31)/t23-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide?
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide has a molecular weight of 477.43 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 100582282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).