(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide

C26H33BrN2O3 — CID 100569134

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C26H33BrN2O3/c1-18-13-19(2)15-24(14-18)32-17-25(30)29(16-21-9-11-22(27)12-10-21)20(3)26(31)28-23-7-5-4-6-8-23/h9-15,20,23H,4-8,16-17H2,1-3H3,(H,28,31)/t20-/m0/s1
InChIKeyMJRBRTOVTZUEFE-FQEVSTJZSA-N
MW501.47 g/mol
LogP5.31
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100569134) has the molecular formula C26H33BrN2O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100569134
Molecular FormulaC26H33BrN2O3
Molecular Weight501.47 g/mol
Exact Mass500.17
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C26H33BrN2O3/c1-18-13-19(2)15-24(14-18)32-17-25(30)29(16-21-9-11-22(27)12-10-21)20(3)26(31)28-23-7-5-4-6-8-23/h9-15,20,23H,4-8,16-17H2,1-3H3,(H,28,31)/t20-/m0/s1
InChIKeyMJRBRTOVTZUEFE-FQEVSTJZSA-N
XLogP5.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132948015
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133175473
N-cyclopentyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132611550
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569833
(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100570531
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569711
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569699
2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196453
2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132615924
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100565119
N-cyclopentyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132615458
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (CID 100569134) is (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is MJRBRTOVTZUEFE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33BrN2O3/c1-18-13-19(2)15-24(14-18)32-17-25(30)29(16-21-9-11-22(27)12-10-21)20(3)26(31)28-23-7-5-4-6-8-23/h9-15,20,23H,4-8,16-17H2,1-3H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 501.47 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100569134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).