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

C30H42N2O3 — CID 100548825

IUPAC(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C30H42N2O3/c1-6-26(29(34)31-24-12-8-7-9-13-24)32(20-23-18-16-22(2)17-19-23)28(33)21-35-27-15-11-10-14-25(27)30(3,4)5/h10-11,14-19,24,26H,6-9,12-13,20-21H2,1-5H3,(H,31,34)/t26-/m0/s1
InChIKeyQYKJFMYNVXFKPZ-SANMLTNESA-N
MW478.68 g/mol
LogP5.93
Rot. Bonds9

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

(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100548825) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100548825
Molecular FormulaC30H42N2O3
Molecular Weight478.68 g/mol
Exact Mass478.32
IUPAC Name(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C30H42N2O3/c1-6-26(29(34)31-24-12-8-7-9-13-24)32(20-23-18-16-22(2)17-19-23)28(33)21-35-27-15-11-10-14-25(27)30(3,4)5/h10-11,14-19,24,26H,6-9,12-13,20-21H2,1-5H3,(H,31,34)/t26-/m0/s1
InChIKeyQYKJFMYNVXFKPZ-SANMLTNESA-N
XLogP5.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100528386
2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132614690
(2R)-N-cyclohexyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100542461
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563415
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100575908
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548875
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132612919
N-cyclopentyl-2-[(4-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132613892
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100622413
(2S)-2-[benzyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100522106
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617422
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132672584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100548825) is (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is QYKJFMYNVXFKPZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H42N2O3/c1-6-26(29(34)31-24-12-8-7-9-13-24)32(20-23-18-16-22(2)17-19-23)28(33)21-35-27-15-11-10-14-25(27)30(3,4)5/h10-11,14-19,24,26H,6-9,12-13,20-21H2,1-5H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 478.68 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100548825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).