[6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid

C26H50N4O6 — CID 174242727

IUPAC[6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid
SMILESCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCCCNC(=O)O)NC(=O)O
InChIInChI=1S/C26H50N4O6/c1-2-3-4-5-6-7-8-9-12-18-23(31)27-19-14-10-11-15-20-28-24(32)22(30-26(35)36)17-13-16-21-29-25(33)34/h22,29-30H,2-21H2,1H3,(H,27,31)(H,28,32)(H,33,34)(H,35,36)
InChIKeyIFTOABQQWUDMDX-UHFFFAOYSA-N
MW514.71 g/mol
LogP4.77
Rot. Bonds24

About [6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid

[6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid (PubChem CID 174242727) has the molecular formula C26H50N4O6 and a molecular weight of 514.71 g/mol. Its IUPAC name is [6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid
PubChem CID174242727
Molecular FormulaC26H50N4O6
Molecular Weight514.71 g/mol
Exact Mass514.37
IUPAC Name[6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid
SMILESCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCCCNC(=O)O)NC(=O)O
InChIInChI=1S/C26H50N4O6/c1-2-3-4-5-6-7-8-9-12-18-23(31)27-19-14-10-11-15-20-28-24(32)22(30-26(35)36)17-13-16-21-29-25(33)34/h22,29-30H,2-21H2,1H3,(H,27,31)(H,28,32)(H,33,34)(H,35,36)
InChIKeyIFTOABQQWUDMDX-UHFFFAOYSA-N
XLogP4.77
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 54.77
H-Bond Donors ≤ 56
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-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
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-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
[(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid
CID 89264397
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197

Frequently Asked Questions

What is the IUPAC name of [6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid (CID 174242727) is [6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid is CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCCCNC(=O)O)NC(=O)O.
What is the InChIKey of [6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid?
The InChIKey is IFTOABQQWUDMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O6/c1-2-3-4-5-6-7-8-9-12-18-23(31)27-19-14-10-11-15-20-28-24(32)22(30-26(35)36)17-13-16-21-29-25(33)34/h22,29-30H,2-21H2,1H3,(H,27,31)(H,28,32)(H,33,34)(H,35,36).
What are the key properties of [6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid?
[6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid has a molecular weight of 514.71 g/mol, XLogP of 4.77, 24 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 174242727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).