(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide

C40H79N3O2 — CID 59866760

IUPAC(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(CCCNC)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79N3O2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-35-39(44)43-38(34-33-36-41-3)40(45)42-37-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,38,41H,4-17,19,21-37H2,1-3H3,(H,42,45)(H,43,44)/b20-18+
InChIKeyZIUXXIAWMVJRCR-CZIZESTLSA-N
MW634.09 g/mol
LogP11.11
Rot. Bonds36

About (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide

(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide (PubChem CID 59866760) has the molecular formula C40H79N3O2 and a molecular weight of 634.09 g/mol. Its IUPAC name is (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
PubChem CID59866760
Molecular FormulaC40H79N3O2
Molecular Weight634.09 g/mol
Exact Mass633.62
IUPAC Name(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(CCCNC)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79N3O2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-35-39(44)43-38(34-33-36-41-3)40(45)42-37-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,38,41H,4-17,19,21-37H2,1-3H3,(H,42,45)(H,43,44)/b20-18+
InChIKeyZIUXXIAWMVJRCR-CZIZESTLSA-N
XLogP11.11
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.09
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
(Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide
CID 178056659
(Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide
CID 58668171
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364007
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide
CID 72582145

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide (CID 59866760) is (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NC(CCCNC)C(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide?
The InChIKey is ZIUXXIAWMVJRCR-CZIZESTLSA-N. The full InChI is InChI=1S/C40H79N3O2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-35-39(44)43-38(34-33-36-41-3)40(45)42-37-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,38,41H,4-17,19,21-37H2,1-3H3,(H,42,45)(H,43,44)/b20-18+.
What are the key properties of (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide?
(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide has a molecular weight of 634.09 g/mol, XLogP of 11.11, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide is sourced from PubChem (CID 59866760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).