N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide

C24H48N4O3 — CID 90159636

IUPACN-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide
SMILESCCCCCCCC(=O)NC(CCCCCC)C(=O)NC(CCCC)C(=O)NCCN
InChIInChI=1S/C24H48N4O3/c1-4-7-10-12-14-17-22(29)27-21(16-13-11-8-5-2)24(31)28-20(15-9-6-3)23(30)26-19-18-25/h20-21H,4-19,25H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyAXSNLWKJZGCRIB-UHFFFAOYSA-N
MW440.67 g/mol
LogP3.55
Rot. Bonds20

About N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide

N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide (PubChem CID 90159636) has the molecular formula C24H48N4O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide.

Molecular Properties

Compound NameN-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide
PubChem CID90159636
Molecular FormulaC24H48N4O3
Molecular Weight440.67 g/mol
Exact Mass440.37
IUPAC NameN-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide
SMILESCCCCCCCC(=O)NC(CCCCCC)C(=O)NC(CCCC)C(=O)NCCN
InChIInChI=1S/C24H48N4O3/c1-4-7-10-12-14-17-22(29)27-21(16-13-11-8-5-2)24(31)28-20(15-9-6-3)23(30)26-19-18-25/h20-21H,4-19,25H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyAXSNLWKJZGCRIB-UHFFFAOYSA-N
XLogP3.55
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
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-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364007
12-[[5-amino-2-[[5-amino-2-(decanoylamino)pentanoyl]amino]pentanoyl]amino]-N-(1,5-diamino-1-oxopentan-2-yl)dodecanamide
CID 147465259
N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
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-[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide
CID 73212161

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide?
The IUPAC name of N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide (CID 90159636) is N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide.
What is the SMILES notation for N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide?
The canonical SMILES for N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide is CCCCCCCC(=O)NC(CCCCCC)C(=O)NC(CCCC)C(=O)NCCN.
What is the InChIKey of N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide?
The InChIKey is AXSNLWKJZGCRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O3/c1-4-7-10-12-14-17-22(29)27-21(16-13-11-8-5-2)24(31)28-20(15-9-6-3)23(30)26-19-18-25/h20-21H,4-19,25H2,1-3H3,(H,26,30)(H,27,29)(H,28,31).
What are the key properties of N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide?
N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide has a molecular weight of 440.67 g/mol, XLogP of 3.55, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide is sourced from PubChem (CID 90159636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).