(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide

C33H38Cl2N2O3 — CID 100654764

IUPAC(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H38Cl2N2O3/c1-22-16-23(2)24(3)31(17-22)40-21-32(38)37(20-26-14-15-28(34)29(35)18-26)30(19-25-10-6-4-7-11-25)33(39)36-27-12-8-5-9-13-27/h4,6-7,10-11,14-18,27,30H,5,8-9,12-13,19-21H2,1-3H3,(H,36,39)/t30-/m0/s1
InChIKeyCXISZHUFRASAEE-PMERELPUSA-N
MW581.58 g/mol
LogP7.39
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100654764) has the molecular formula C33H38Cl2N2O3 and a molecular weight of 581.58 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100654764
Molecular FormulaC33H38Cl2N2O3
Molecular Weight581.58 g/mol
Exact Mass580.23
IUPAC Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H38Cl2N2O3/c1-22-16-23(2)24(3)31(17-22)40-21-32(38)37(20-26-14-15-28(34)29(35)18-26)30(19-25-10-6-4-7-11-25)33(39)36-27-12-8-5-9-13-27/h4,6-7,10-11,14-18,27,30H,5,8-9,12-13,19-21H2,1-3H3,(H,36,39)/t30-/m0/s1
InChIKeyCXISZHUFRASAEE-PMERELPUSA-N
XLogP7.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132621982
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649500
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536890
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100654602
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100610389
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100656375
2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132612854
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251569
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251484
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536703
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649561
(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)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 100654764) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide is Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is CXISZHUFRASAEE-PMERELPUSA-N. The full InChI is InChI=1S/C33H38Cl2N2O3/c1-22-16-23(2)24(3)31(17-22)40-21-32(38)37(20-26-14-15-28(34)29(35)18-26)30(19-25-10-6-4-7-11-25)33(39)36-27-12-8-5-9-13-27/h4,6-7,10-11,14-18,27,30H,5,8-9,12-13,19-21H2,1-3H3,(H,36,39)/t30-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 581.58 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100654764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).