(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide

C37H73NO2 — CID 158633377

IUPAC(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CC(C)C)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C37H73NO2/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-36(39)33-35(32-34(3)4)37(40)38-31-29-27-25-23-16-14-12-10-8-6-2/h34-35H,5-33H2,1-4H3,(H,38,40)/t35-/m1/s1
InChIKeyHZLSIRJHPJCKDH-PGUFJCEWSA-N
MW564.00 g/mol
LogP11.91
Rot. Bonds32

About (2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide

(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide (PubChem CID 158633377) has the molecular formula C37H73NO2 and a molecular weight of 564.00 g/mol. Its IUPAC name is (2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide.

Molecular Properties

Compound Name(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide
PubChem CID158633377
Molecular FormulaC37H73NO2
Molecular Weight564.00 g/mol
Exact Mass563.56
IUPAC Name(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CC(C)C)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C37H73NO2/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-36(39)33-35(32-34(3)4)37(40)38-31-29-27-25-23-16-14-12-10-8-6-2/h34-35H,5-33H2,1-4H3,(H,38,40)/t35-/m1/s1
InChIKeyHZLSIRJHPJCKDH-PGUFJCEWSA-N
XLogP11.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 511.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid
CID 58657978
2,4-dimethyltetradecan-6-one
CID 57292607
2-methylhexadecan-4-one
CID 63411798
(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide
CID 160806867
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
N-[10-[[10-[(10-acetyl-14-amino-8-oxotetradecyl)carbamoyl]-14-amino-8-oxotetradecyl]carbamoyl]-14-amino-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxododecanamide;N-[14-amino-10-[[14-amino-10-[[14-amino-10-(methylcarbamoyl)-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxopentadecanamide
CID 158476052
N-octadecyl-2-octylicosanamide
CID 154636535
2-methylhexadecane-4,7-dione
CID 57053022
[(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301531

Frequently Asked Questions

What is the IUPAC name of (2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide?
The IUPAC name of (2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide (CID 158633377) is (2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide.
What is the SMILES notation for (2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide?
The canonical SMILES for (2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide is CCCCCCCCCCCCCCCCCC(=O)C[C@@H](CC(C)C)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of (2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide?
The InChIKey is HZLSIRJHPJCKDH-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H73NO2/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-36(39)33-35(32-34(3)4)37(40)38-31-29-27-25-23-16-14-12-10-8-6-2/h34-35H,5-33H2,1-4H3,(H,38,40)/t35-/m1/s1.
What are the key properties of (2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide?
(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide has a molecular weight of 564.00 g/mol, XLogP of 11.91, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide is sourced from PubChem (CID 158633377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).