(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C31H44N2O2 — CID 100539853

IUPAC(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H44N2O2/c1-6-28(30(35)32-27-13-8-7-9-14-27)33(22-25-12-10-11-23(2)21-25)29(34)20-17-24-15-18-26(19-16-24)31(3,4)5/h10-12,15-16,18-19,21,27-28H,6-9,13-14,17,20,22H2,1-5H3,(H,32,35)/t28-/m1/s1
InChIKeyQWSSPBGXIMCFQW-MUUNZHRXSA-N
MW476.71 g/mol
LogP6.48
Rot. Bonds9

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

(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100539853) has the molecular formula C31H44N2O2 and a molecular weight of 476.71 g/mol. Its IUPAC name is (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100539853
Molecular FormulaC31H44N2O2
Molecular Weight476.71 g/mol
Exact Mass476.34
IUPAC Name(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H44N2O2/c1-6-28(30(35)32-27-13-8-7-9-14-27)33(22-25-12-10-11-23(2)21-25)29(34)20-17-24-15-18-26(19-16-24)31(3,4)5/h10-12,15-16,18-19,21,27-28H,6-9,13-14,17,20,22H2,1-5H3,(H,32,35)/t28-/m1/s1
InChIKeyQWSSPBGXIMCFQW-MUUNZHRXSA-N
XLogP6.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
CID 100541149
N-cyclohexyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132947792
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100546698
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598445
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100588604
N-cyclopentyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132763943
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 132611390
(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593047
2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132615006
2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132663305
2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132660024
(2S)-N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100542409

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100539853) is (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is QWSSPBGXIMCFQW-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H44N2O2/c1-6-28(30(35)32-27-13-8-7-9-14-27)33(22-25-12-10-11-23(2)21-25)29(34)20-17-24-15-18-26(19-16-24)31(3,4)5/h10-12,15-16,18-19,21,27-28H,6-9,13-14,17,20,22H2,1-5H3,(H,32,35)/t28-/m1/s1.
What are the key properties of (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 476.71 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100539853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).