(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C29H39ClN2O3 — CID 100554104

IUPAC(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H39ClN2O3/c1-5-26(28(34)31-23-12-7-6-8-13-23)32(19-21-11-9-10-14-25(21)30)27(33)20-35-24-17-15-22(16-18-24)29(2,3)4/h9-11,14-18,23,26H,5-8,12-13,19-20H2,1-4H3,(H,31,34)/t26-/m0/s1
InChIKeyYSGAZLTXSUFPJU-SANMLTNESA-N
MW499.10 g/mol
LogP6.27
Rot. Bonds9

About (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100554104) has the molecular formula C29H39ClN2O3 and a molecular weight of 499.10 g/mol. Its IUPAC name is (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100554104
Molecular FormulaC29H39ClN2O3
Molecular Weight499.10 g/mol
Exact Mass498.26
IUPAC Name(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H39ClN2O3/c1-5-26(28(34)31-23-12-7-6-8-13-23)32(19-21-11-9-10-14-25(21)30)27(33)20-35-24-17-15-22(16-18-24)29(2,3)4/h9-11,14-18,23,26H,5-8,12-13,19-20H2,1-4H3,(H,31,34)/t26-/m0/s1
InChIKeyYSGAZLTXSUFPJU-SANMLTNESA-N
XLogP6.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.10
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614683
(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100555429
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553887
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553899
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100569380
2-[(2-chlorophenyl)methyl-propanoylamino]-N-cyclohexylbutanamide
CID 132761965
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100647062
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100582282
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212525
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100555559
2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619042
N-cyclohexyl-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132611333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100554104) is (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is YSGAZLTXSUFPJU-SANMLTNESA-N. The full InChI is InChI=1S/C29H39ClN2O3/c1-5-26(28(34)31-23-12-7-6-8-13-23)32(19-21-11-9-10-14-25(21)30)27(33)20-35-24-17-15-22(16-18-24)29(2,3)4/h9-11,14-18,23,26H,5-8,12-13,19-20H2,1-4H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 499.10 g/mol, XLogP of 6.27, 9 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-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100554104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).