N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride

C39H80ClN3O2 — CID 135364007

IUPACN-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C39H79N3O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-34-38(43)42-37(33-32-35-40)39(44)41-36-31-29-27-25-14-12-10-8-6-4-2;/h37H,3-36,40H2,1-2H3,(H,41,44)(H,42,43);1H
InChIKeyWDHMZBNWOFZIBP-UHFFFAOYSA-N
MW658.54 g/mol
LogP11.49
Rot. Bonds36

About N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride

N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride (PubChem CID 135364007) has the molecular formula C39H80ClN3O2 and a molecular weight of 658.54 g/mol. Its IUPAC name is N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride.

Molecular Properties

Compound NameN-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
PubChem CID135364007
Molecular FormulaC39H80ClN3O2
Molecular Weight658.54 g/mol
Exact Mass657.59
IUPAC NameN-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C39H79N3O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-34-38(43)42-37(33-32-35-40)39(44)41-36-31-29-27-25-14-12-10-8-6-4-2;/h37H,3-36,40H2,1-2H3,(H,41,44)(H,42,43);1H
InChIKeyWDHMZBNWOFZIBP-UHFFFAOYSA-N
XLogP11.49
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.54
LogP ≤ 511.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
12-[[5-amino-2-[[5-amino-2-(decanoylamino)pentanoyl]amino]pentanoyl]amino]-N-(1,5-diamino-1-oxopentan-2-yl)dodecanamide
CID 147465259
N-[5-amino-1-(ethylamino)-1-oxopentan-2-yl]dodecanamide
CID 121336815
N-[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-1,6-diamino-1-oxohexan-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]amino]-8-oxooctyl]amino]-1-oxohexan-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 53325952
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
N-[6-amino-1-[[6-amino-1-[[10-[[6-amino-1-[[6-amino-1-[[10-[(1,6-diamino-1-oxohexan-2-yl)amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591895
N-[6-amino-1-[[6-amino-1-[[8-[[6-amino-1-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591923
N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide
CID 90159636
6-amino-N-octadecyl-2-(propanoylamino)hexanamide
CID 21362219
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride?
The IUPAC name of N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride (CID 135364007) is N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride.
What is the SMILES notation for N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride?
The canonical SMILES for N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride is CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NCCCCCCCCCCCC.Cl.
What is the InChIKey of N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride?
The InChIKey is WDHMZBNWOFZIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79N3O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-34-38(43)42-37(33-32-35-40)39(44)41-36-31-29-27-25-14-12-10-8-6-4-2;/h37H,3-36,40H2,1-2H3,(H,41,44)(H,42,43);1H.
What are the key properties of N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride?
N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride has a molecular weight of 658.54 g/mol, XLogP of 11.49, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride is sourced from PubChem (CID 135364007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).