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

C33H37BrCl2N2O3 — CID 100646860

IUPAC(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C33H37BrCl2N2O3/c1-22(2)24-14-16-31(28(34)18-24)41-21-32(39)38(20-25-13-15-26(35)19-29(25)36)30(17-23-9-5-3-6-10-23)33(40)37-27-11-7-4-8-12-27/h3,5-6,9-10,13-16,18-19,22,27,30H,4,7-8,11-12,17,20-21H2,1-2H3,(H,37,40)/t30-/m0/s1
InChIKeyDIHSWLSGTGRFTC-PMERELPUSA-N
MW660.48 g/mol
LogP8.35
Rot. Bonds11

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

(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100646860) has the molecular formula C33H37BrCl2N2O3 and a molecular weight of 660.48 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100646860
Molecular FormulaC33H37BrCl2N2O3
Molecular Weight660.48 g/mol
Exact Mass658.14
IUPAC Name(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C33H37BrCl2N2O3/c1-22(2)24-14-16-31(28(34)18-24)41-21-32(39)38(20-25-13-15-26(35)19-29(25)36)30(17-23-9-5-3-6-10-23)33(40)37-27-11-7-4-8-12-27/h3,5-6,9-10,13-16,18-19,22,27,30H,4,7-8,11-12,17,20-21H2,1-2H3,(H,37,40)/t30-/m0/s1
InChIKeyDIHSWLSGTGRFTC-PMERELPUSA-N
XLogP8.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.48
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604374
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150632
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646892
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251152
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251165
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531764
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100654393
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253711
(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-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259535
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100686523
2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250948

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100646860) is (2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is DIHSWLSGTGRFTC-PMERELPUSA-N. The full InChI is InChI=1S/C33H37BrCl2N2O3/c1-22(2)24-14-16-31(28(34)18-24)41-21-32(39)38(20-25-13-15-26(35)19-29(25)36)30(17-23-9-5-3-6-10-23)33(40)37-27-11-7-4-8-12-27/h3,5-6,9-10,13-16,18-19,22,27,30H,4,7-8,11-12,17,20-21H2,1-2H3,(H,37,40)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 660.48 g/mol, XLogP of 8.35, 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-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100646860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).