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

C27H35BrN2O3 — CID 100569833

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C27H35BrN2O3/c1-18-14-19(2)20(3)25(15-18)33-17-26(31)30(16-22-10-12-23(28)13-11-22)21(4)27(32)29-24-8-6-5-7-9-24/h10-15,21,24H,5-9,16-17H2,1-4H3,(H,29,32)/t21-/m1/s1
InChIKeyUCRYWKYHXLFPPN-OAQYLSRUSA-N
MW515.49 g/mol
LogP5.62
Rot. Bonds8

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

(2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100569833) has the molecular formula C27H35BrN2O3 and a molecular weight of 515.49 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100569833
Molecular FormulaC27H35BrN2O3
Molecular Weight515.49 g/mol
Exact Mass514.18
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C27H35BrN2O3/c1-18-14-19(2)20(3)25(15-18)33-17-26(31)30(16-22-10-12-23(28)13-11-22)21(4)27(32)29-24-8-6-5-7-9-24/h10-15,21,24H,5-9,16-17H2,1-4H3,(H,29,32)/t21-/m1/s1
InChIKeyUCRYWKYHXLFPPN-OAQYLSRUSA-N
XLogP5.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569134
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133175473
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132613159
2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132612854
(2R)-N-cyclohexyl-2-[2-phenylethyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 100520633
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569711
(2R)-2-[(4-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylpropanamide
CID 100569652
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100565267
N-cyclopentyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132948015
(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100570531
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175489
2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196171

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (CID 100569833) is (2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is UCRYWKYHXLFPPN-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H35BrN2O3/c1-18-14-19(2)20(3)25(15-18)33-17-26(31)30(16-22-10-12-23(28)13-11-22)21(4)27(32)29-24-8-6-5-7-9-24/h10-15,21,24H,5-9,16-17H2,1-4H3,(H,29,32)/t21-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 515.49 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100569833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).