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

C34H40Cl2N2O3 — CID 100647062

IUPAC(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H40Cl2N2O3/c1-34(2,3)26-15-18-29(19-16-26)41-23-32(39)38(22-25-14-17-27(35)21-30(25)36)31(20-24-10-6-4-7-11-24)33(40)37-28-12-8-5-9-13-28/h4,6-7,10-11,14-19,21,28,31H,5,8-9,12-13,20,22-23H2,1-3H3,(H,37,40)/t31-/m0/s1
InChIKeyMFWVAIARTYEFRA-HKBQPEDESA-N
MW595.61 g/mol
LogP7.76
Rot. Bonds10

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

(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100647062) has the molecular formula C34H40Cl2N2O3 and a molecular weight of 595.61 g/mol. Its IUPAC name is (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100647062
Molecular FormulaC34H40Cl2N2O3
Molecular Weight595.61 g/mol
Exact Mass594.24
IUPAC Name(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H40Cl2N2O3/c1-34(2,3)26-15-18-29(19-16-26)41-23-32(39)38(22-25-14-17-27(35)21-30(25)36)31(20-24-10-6-4-7-11-24)33(40)37-28-12-8-5-9-13-28/h4,6-7,10-11,14-19,21,28,31H,5,8-9,12-13,20,22-23H2,1-3H3,(H,37,40)/t31-/m0/s1
InChIKeyMFWVAIARTYEFRA-HKBQPEDESA-N
XLogP7.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251165
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100532539
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646892
(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
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531764
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531880
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531890
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610238
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251217
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212525
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100647062) is (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is MFWVAIARTYEFRA-HKBQPEDESA-N. The full InChI is InChI=1S/C34H40Cl2N2O3/c1-34(2,3)26-15-18-29(19-16-26)41-23-32(39)38(22-25-14-17-27(35)21-30(25)36)31(20-24-10-6-4-7-11-24)33(40)37-28-12-8-5-9-13-28/h4,6-7,10-11,14-19,21,28,31H,5,8-9,12-13,20,22-23H2,1-3H3,(H,37,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 595.61 g/mol, XLogP of 7.76, 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-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100647062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).