N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide

C32H64N2O2 — CID 135364151

IUPACN-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCCC
InChIInChI=1S/C32H64N2O2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-31(35)34-30(28-29(3)4)32(36)33-27-25-23-12-10-8-6-2/h29-30H,5-28H2,1-4H3,(H,33,36)(H,34,35)/t30-/m0/s1
InChIKeyDDBWFWHJJQFPCK-PMERELPUSA-N
MW508.88 g/mol
LogP9.26
Rot. Bonds27

About N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide

N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide (PubChem CID 135364151) has the molecular formula C32H64N2O2 and a molecular weight of 508.88 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
PubChem CID135364151
Molecular FormulaC32H64N2O2
Molecular Weight508.88 g/mol
Exact Mass508.50
IUPAC NameN-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCCC
InChIInChI=1S/C32H64N2O2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-31(35)34-30(28-29(3)4)32(36)33-27-25-23-12-10-8-6-2/h29-30H,5-28H2,1-4H3,(H,33,36)(H,34,35)/t30-/m0/s1
InChIKeyDDBWFWHJJQFPCK-PMERELPUSA-N
XLogP9.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.88
LogP ≤ 59.26
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-[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-[(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-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide?
The IUPAC name of N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide (CID 135364151) is N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide?
The canonical SMILES for N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCCC.
What is the InChIKey of N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide?
The InChIKey is DDBWFWHJJQFPCK-PMERELPUSA-N. The full InChI is InChI=1S/C32H64N2O2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-31(35)34-30(28-29(3)4)32(36)33-27-25-23-12-10-8-6-2/h29-30H,5-28H2,1-4H3,(H,33,36)(H,34,35)/t30-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide?
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide has a molecular weight of 508.88 g/mol, XLogP of 9.26, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide is sourced from PubChem (CID 135364151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).