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

C34H68N2O2 — CID 135364087

IUPACN-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C34H68N2O2/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33(37)36-32(30-31(3)4)34(38)35-29-27-25-23-21-16-14-12-10-8-6-2/h31-32H,5-30H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyMWUGDRZPMGGBRV-UHFFFAOYSA-N
MW536.93 g/mol
LogP10.04
Rot. Bonds29

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

N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide (PubChem CID 135364087) has the molecular formula C34H68N2O2 and a molecular weight of 536.93 g/mol. Its IUPAC name is N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
PubChem CID135364087
Molecular FormulaC34H68N2O2
Molecular Weight536.93 g/mol
Exact Mass536.53
IUPAC NameN-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C34H68N2O2/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33(37)36-32(30-31(3)4)34(38)35-29-27-25-23-21-16-14-12-10-8-6-2/h31-32H,5-30H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyMWUGDRZPMGGBRV-UHFFFAOYSA-N
XLogP10.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.93
LogP ≤ 510.04
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-[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-[(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]hexadecanamide?
The IUPAC name of N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide (CID 135364087) is N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide.
What is the SMILES notation for N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide?
The canonical SMILES for N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide?
The InChIKey is MWUGDRZPMGGBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N2O2/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33(37)36-32(30-31(3)4)34(38)35-29-27-25-23-21-16-14-12-10-8-6-2/h31-32H,5-30H2,1-4H3,(H,35,38)(H,36,37).
What are the key properties of N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide?
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide has a molecular weight of 536.93 g/mol, XLogP of 10.04, 29 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]hexadecanamide is sourced from PubChem (CID 135364087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).