(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C35H60N2O2 — CID 129071076

IUPAC(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CNC(=O)C1CC(C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C35H60N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-34(38)37-33(30-21-18-17-19-22-30)27-36-35(39)32-26-29(4)24-25-31(32)28(2)3/h17-19,21-22,28-29,31-33H,5-16,20,23-27H2,1-4H3,(H,36,39)(H,37,38)/t29?,31-,32?,33?/m0/s1
InChIKeyDGIQEPXTOCMCFZ-JPRCXWHTSA-N
MW540.88 g/mol
LogP9.15
Rot. Bonds20

About (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 129071076) has the molecular formula C35H60N2O2 and a molecular weight of 540.88 g/mol. Its IUPAC name is (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID129071076
Molecular FormulaC35H60N2O2
Molecular Weight540.88 g/mol
Exact Mass540.47
IUPAC Name(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CNC(=O)C1CC(C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C35H60N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-34(38)37-33(30-21-18-17-19-22-30)27-36-35(39)32-26-29(4)24-25-31(32)28(2)3/h17-19,21-22,28-29,31-33H,5-16,20,23-27H2,1-4H3,(H,36,39)(H,37,38)/t29?,31-,32?,33?/m0/s1
InChIKeyDGIQEPXTOCMCFZ-JPRCXWHTSA-N
XLogP9.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129070902
N-[2-[[(2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]benzamide
CID 129071075
[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616754
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
[(2R)-2-(dodecanoylamino)-2-phenylethyl]carbamic acid
CID 67913525
(1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 126617150
N-decyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 154148941
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
(1R,2S,5R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992313
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 129071076) is (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CCCCCCCCCCCCCCCC(=O)NC(CNC(=O)C1CC(C)CC[C@H]1C(C)C)c1ccccc1.
What is the InChIKey of (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is DGIQEPXTOCMCFZ-JPRCXWHTSA-N. The full InChI is InChI=1S/C35H60N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-34(38)37-33(30-21-18-17-19-22-30)27-36-35(39)32-26-29(4)24-25-31(32)28(2)3/h17-19,21-22,28-29,31-33H,5-16,20,23-27H2,1-4H3,(H,36,39)(H,37,38)/t29?,31-,32?,33?/m0/s1.
What are the key properties of (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 540.88 g/mol, XLogP of 9.15, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 129071076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).