(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H36Cl2N2O3 — CID 100593521

IUPAC(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc(C)c1Cl
InChIInChI=1S/C32H36Cl2N2O3/c1-22-17-27(18-23(2)31(22)34)39-21-30(37)36(20-25-13-9-10-16-28(25)33)29(19-24-11-5-3-6-12-24)32(38)35-26-14-7-4-8-15-26/h3,5-6,9-13,16-18,26,29H,4,7-8,14-15,19-21H2,1-2H3,(H,35,38)/t29-/m0/s1
InChIKeySDHYSLDDUICOGN-LJAQVGFWSA-N
MW567.56 g/mol
LogP7.08
Rot. Bonds10

About (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100593521) has the molecular formula C32H36Cl2N2O3 and a molecular weight of 567.56 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100593521
Molecular FormulaC32H36Cl2N2O3
Molecular Weight567.56 g/mol
Exact Mass566.21
IUPAC Name(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc(C)c1Cl
InChIInChI=1S/C32H36Cl2N2O3/c1-22-17-27(18-23(2)31(22)34)39-21-30(37)36(20-25-13-9-10-16-28(25)33)29(19-24-11-5-3-6-12-24)32(38)35-26-14-7-4-8-15-26/h3,5-6,9-13,16-18,26,29H,4,7-8,14-15,19-21H2,1-2H3,(H,35,38)/t29-/m0/s1
InChIKeySDHYSLDDUICOGN-LJAQVGFWSA-N
XLogP7.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176152
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100647031
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253709
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100593571
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100590322
2-[(2-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247502
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100589148
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536890
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247420
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594248
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249421
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100661405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100593521) is (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc(C)c1Cl.
What is the InChIKey of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is SDHYSLDDUICOGN-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36Cl2N2O3/c1-22-17-27(18-23(2)31(22)34)39-21-30(37)36(20-25-13-9-10-16-28(25)33)29(19-24-11-5-3-6-12-24)32(38)35-26-14-7-4-8-15-26/h3,5-6,9-13,16-18,26,29H,4,7-8,14-15,19-21H2,1-2H3,(H,35,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 567.56 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100593521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).