N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide

C40H80N2O2 — CID 135364067

IUPACN-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C40H80N2O2/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39(43)42-38(36-37(3)4)40(44)41-35-33-31-29-27-16-14-12-10-8-6-2/h37-38H,5-36H2,1-4H3,(H,41,44)(H,42,43)
InChIKeyPYHBSSWHHASXBD-UHFFFAOYSA-N
MW621.09 g/mol
LogP12.38
Rot. Bonds35

About N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide

N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide (PubChem CID 135364067) has the molecular formula C40H80N2O2 and a molecular weight of 621.09 g/mol. Its IUPAC name is N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide.

Molecular Properties

Compound NameN-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
PubChem CID135364067
Molecular FormulaC40H80N2O2
Molecular Weight621.09 g/mol
Exact Mass620.62
IUPAC NameN-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C40H80N2O2/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39(43)42-38(36-37(3)4)40(44)41-35-33-31-29-27-16-14-12-10-8-6-2/h37-38H,5-36H2,1-4H3,(H,41,44)(H,42,43)
InChIKeyPYHBSSWHHASXBD-UHFFFAOYSA-N
XLogP12.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.09
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
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-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
CID 11168170
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517

Frequently Asked Questions

What is the IUPAC name of N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide?
The IUPAC name of N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide (CID 135364067) is N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide.
What is the SMILES notation for N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide?
The canonical SMILES for N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide?
The InChIKey is PYHBSSWHHASXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2O2/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39(43)42-38(36-37(3)4)40(44)41-35-33-31-29-27-16-14-12-10-8-6-2/h37-38H,5-36H2,1-4H3,(H,41,44)(H,42,43).
What are the key properties of N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide?
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide has a molecular weight of 621.09 g/mol, XLogP of 12.38, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide is sourced from PubChem (CID 135364067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).