N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide

C24H47N3O4 — CID 155307942

IUPACN-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOC(C)C)C(N)=O
InChIInChI=1S/C24H47N3O4/c1-4-5-6-7-8-9-10-11-12-16-23(29)27-21(24(25)30)15-13-14-18-26-22(28)17-19-31-20(2)3/h20-21H,4-19H2,1-3H3,(H2,25,30)(H,26,28)(H,27,29)
InChIKeyJQGWWYLCUMOXHK-UHFFFAOYSA-N
MW441.66 g/mol
LogP3.98
Rot. Bonds21

About N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide

N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide (PubChem CID 155307942) has the molecular formula C24H47N3O4 and a molecular weight of 441.66 g/mol. Its IUPAC name is N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide
PubChem CID155307942
Molecular FormulaC24H47N3O4
Molecular Weight441.66 g/mol
Exact Mass441.36
IUPAC NameN-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOC(C)C)C(N)=O
InChIInChI=1S/C24H47N3O4/c1-4-5-6-7-8-9-10-11-12-16-23(29)27-21(24(25)30)15-13-14-18-26-22(28)17-19-31-20(2)3/h20-21H,4-19H2,1-3H3,(H2,25,30)(H,26,28)(H,27,29)
InChIKeyJQGWWYLCUMOXHK-UHFFFAOYSA-N
XLogP3.98
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
N-[6-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]tetradecanamide
CID 11283359
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
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
(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 139516786
2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
CID 144955525
[6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium
CID 71591888
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-[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
[6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium
CID 71591957
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide?
The IUPAC name of N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide (CID 155307942) is N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide.
What is the SMILES notation for N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide?
The canonical SMILES for N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOC(C)C)C(N)=O.
What is the InChIKey of N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide?
The InChIKey is JQGWWYLCUMOXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3O4/c1-4-5-6-7-8-9-10-11-12-16-23(29)27-21(24(25)30)15-13-14-18-26-22(28)17-19-31-20(2)3/h20-21H,4-19H2,1-3H3,(H2,25,30)(H,26,28)(H,27,29).
What are the key properties of N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide?
N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide has a molecular weight of 441.66 g/mol, XLogP of 3.98, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide is sourced from PubChem (CID 155307942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).