(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C31H44N2O3 — CID 100598445

IUPAC(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H44N2O3/c1-6-28(30(35)32-26-10-8-7-9-11-26)33(22-24-14-19-27(36-5)20-15-24)29(34)21-16-23-12-17-25(18-13-23)31(2,3)4/h12-15,17-20,26,28H,6-11,16,21-22H2,1-5H3,(H,32,35)/t28-/m0/s1
InChIKeyBFNRUCGOTXTXJA-NDEPHWFRSA-N
MW492.70 g/mol
LogP6.18
Rot. Bonds10

About (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100598445) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100598445
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H44N2O3/c1-6-28(30(35)32-26-10-8-7-9-11-26)33(22-24-14-19-27(36-5)20-15-24)29(34)21-16-23-12-17-25(18-13-23)31(2,3)4/h12-15,17-20,26,28H,6-11,16,21-22H2,1-5H3,(H,32,35)/t28-/m0/s1
InChIKeyBFNRUCGOTXTXJA-NDEPHWFRSA-N
XLogP6.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621006
(2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100599845
(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100539853
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100546698
(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593047
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100598727
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598750
2-[benzyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-cyclohexylbutanamide
CID 132614951
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 100567970
N-cyclohexyl-2-[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132611760
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 132611390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100598445) is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is BFNRUCGOTXTXJA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-6-28(30(35)32-26-10-8-7-9-11-26)33(22-24-14-19-27(36-5)20-15-24)29(34)21-16-23-12-17-25(18-13-23)31(2,3)4/h12-15,17-20,26,28H,6-11,16,21-22H2,1-5H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 492.70 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100598445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).