(2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide

C30H42N2O2 — CID 100519886

IUPAC(2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H42N2O2/c1-23(29(34)31-27-13-9-6-10-14-27)32(22-21-24-11-7-5-8-12-24)28(33)20-17-25-15-18-26(19-16-25)30(2,3)4/h5,7-8,11-12,15-16,18-19,23,27H,6,9-10,13-14,17,20-22H2,1-4H3,(H,31,34)/t23-/m0/s1
InChIKeyREZXPNAGBGFITK-QHCPKHFHSA-N
MW462.68 g/mol
LogP5.83
Rot. Bonds9

About (2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide (PubChem CID 100519886) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide
PubChem CID100519886
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H42N2O2/c1-23(29(34)31-27-13-9-6-10-14-27)32(22-21-24-11-7-5-8-12-24)28(33)20-17-25-15-18-26(19-16-25)30(2,3)4/h5,7-8,11-12,15-16,18-19,23,27H,6,9-10,13-14,17,20-22H2,1-4H3,(H,31,34)/t23-/m0/s1
InChIKeyREZXPNAGBGFITK-QHCPKHFHSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-cyclohexyl-2-[2-phenylethyl(3-phenylpropanoyl)amino]propanamide
CID 100517141
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132625430
(2R)-N-cyclohexyl-2-[2-phenylethyl(propanoyl)amino]propanamide
CID 100521838
N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]propanamide
CID 132613155
2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613164
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100588604
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-3,3-diphenyl-N-(2-phenylethyl)propanamide
CID 132615250
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603855
(2R)-N-cyclohexyl-2-[2-phenylethyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
CID 100607646
N-cyclohexyl-2-[[2-(3,4-dimethylphenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 132947782
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide
CID 100520067
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100511723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide (CID 100519886) is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The InChIKey is REZXPNAGBGFITK-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-23(29(34)31-27-13-9-6-10-14-27)32(22-21-24-11-7-5-8-12-24)28(33)20-17-25-15-18-26(19-16-25)30(2,3)4/h5,7-8,11-12,15-16,18-19,23,27H,6,9-10,13-14,17,20-22H2,1-4H3,(H,31,34)/t23-/m0/s1.
What are the key properties of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide has a molecular weight of 462.68 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100519886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).