(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H35BrCl2N2O3 — CID 100661957

IUPAC(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C32H35BrCl2N2O3/c1-2-22-16-17-30(26(33)18-22)40-21-31(38)37(20-25-27(34)14-9-15-28(25)35)29(19-23-10-5-3-6-11-23)32(39)36-24-12-7-4-8-13-24/h3,5-6,9-11,14-18,24,29H,2,4,7-8,12-13,19-21H2,1H3,(H,36,39)/t29-/m0/s1
InChIKeyJFHHVMLHGMIYSJ-LJAQVGFWSA-N
MW646.45 g/mol
LogP7.79
Rot. Bonds11

About (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100661957) has the molecular formula C32H35BrCl2N2O3 and a molecular weight of 646.45 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100661957
Molecular FormulaC32H35BrCl2N2O3
Molecular Weight646.45 g/mol
Exact Mass644.12
IUPAC Name(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C32H35BrCl2N2O3/c1-2-22-16-17-30(26(33)18-22)40-21-31(38)37(20-25-27(34)14-9-15-28(25)35)29(19-23-10-5-3-6-11-23)32(39)36-24-12-7-4-8-13-24/h3,5-6,9-11,14-18,24,29H,2,4,7-8,12-13,19-21H2,1H3,(H,36,39)/t29-/m0/s1
InChIKeyJFHHVMLHGMIYSJ-LJAQVGFWSA-N
XLogP7.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.45
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662028
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100541724
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251152
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610070
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260216
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100543108
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100656844
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598623
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133212593
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100661405
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 100662131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100661957) is (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is JFHHVMLHGMIYSJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35BrCl2N2O3/c1-2-22-16-17-30(26(33)18-22)40-21-31(38)37(20-25-27(34)14-9-15-28(25)35)29(19-23-10-5-3-6-11-23)32(39)36-24-12-7-4-8-13-24/h3,5-6,9-11,14-18,24,29H,2,4,7-8,12-13,19-21H2,1H3,(H,36,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 646.45 g/mol, XLogP of 7.79, 11 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-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100661957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).