(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H40BrClN2O3 — CID 100598694

IUPAC(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C34H40BrClN2O3/c1-34(2,3)26-17-18-31(29(35)21-26)41-23-32(39)38(22-25-13-10-14-27(36)19-25)30(20-24-11-6-4-7-12-24)33(40)37-28-15-8-5-9-16-28/h4,6-7,10-14,17-19,21,28,30H,5,8-9,15-16,20,22-23H2,1-3H3,(H,37,40)/t30-/m0/s1
InChIKeyGEGLGMNCJFAUCF-PMERELPUSA-N
MW640.06 g/mol
LogP7.87
Rot. Bonds10

About (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100598694) has the molecular formula C34H40BrClN2O3 and a molecular weight of 640.06 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100598694
Molecular FormulaC34H40BrClN2O3
Molecular Weight640.06 g/mol
Exact Mass638.19
IUPAC Name(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C34H40BrClN2O3/c1-34(2,3)26-17-18-31(29(35)21-26)41-23-32(39)38(22-25-13-10-14-27(36)19-25)30(20-24-11-6-4-7-12-24)33(40)37-28-15-8-5-9-16-28/h4,6-7,10-14,17-19,21,28,30H,5,8-9,15-16,20,22-23H2,1-3H3,(H,37,40)/t30-/m0/s1
InChIKeyGEGLGMNCJFAUCF-PMERELPUSA-N
XLogP7.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.06
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507307
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598623
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212520
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536808
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662028
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646892
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531764
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177538
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100521874
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248157
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132631637
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100598694) is (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is GEGLGMNCJFAUCF-PMERELPUSA-N. The full InChI is InChI=1S/C34H40BrClN2O3/c1-34(2,3)26-17-18-31(29(35)21-26)41-23-32(39)38(22-25-13-10-14-27(36)19-25)30(20-24-11-6-4-7-12-24)33(40)37-28-15-8-5-9-16-28/h4,6-7,10-14,17-19,21,28,30H,5,8-9,15-16,20,22-23H2,1-3H3,(H,37,40)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 640.06 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100598694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).