(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C36H46N2O2 — CID 100588604

IUPAC(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C36H46N2O2/c1-27-15-17-30(18-16-27)26-38(34(39)24-21-28-19-22-31(23-20-28)36(2,3)4)33(25-29-11-7-5-8-12-29)35(40)37-32-13-9-6-10-14-32/h5,7-8,11-12,15-20,22-23,32-33H,6,9-10,13-14,21,24-26H2,1-4H3,(H,37,40)/t33-/m0/s1
InChIKeyZYMSILJEYNUSDL-XIFFEERXSA-N
MW538.78 g/mol
LogP7.31
Rot. Bonds10

About (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100588604) has the molecular formula C36H46N2O2 and a molecular weight of 538.78 g/mol. Its IUPAC name is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100588604
Molecular FormulaC36H46N2O2
Molecular Weight538.78 g/mol
Exact Mass538.36
IUPAC Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C36H46N2O2/c1-27-15-17-30(18-16-27)26-38(34(39)24-21-28-19-22-31(23-20-28)36(2,3)4)33(25-29-11-7-5-8-12-29)35(40)37-32-13-9-6-10-14-32/h5,7-8,11-12,15-20,22-23,32-33H,6,9-10,13-14,21,24-26H2,1-4H3,(H,37,40)/t33-/m0/s1
InChIKeyZYMSILJEYNUSDL-XIFFEERXSA-N
XLogP7.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603855
(2R)-2-[benzyl(3-phenylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571887
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100589159
2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192215
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100590102
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100511723
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100541262
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589536
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247720
(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100511702
2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263599
(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100546377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100588604) is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is ZYMSILJEYNUSDL-XIFFEERXSA-N. The full InChI is InChI=1S/C36H46N2O2/c1-27-15-17-30(18-16-27)26-38(34(39)24-21-28-19-22-31(23-20-28)36(2,3)4)33(25-29-11-7-5-8-12-29)35(40)37-32-13-9-6-10-14-32/h5,7-8,11-12,15-20,22-23,32-33H,6,9-10,13-14,21,24-26H2,1-4H3,(H,37,40)/t33-/m0/s1.
What are the key properties of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 538.78 g/mol, XLogP of 7.31, 10 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-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100588604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).