[6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite

C22H44N3O7P — CID 156747644

IUPAC[6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite
SMILESCOP(O)OCC(CO)CCCCNC(=O)CCCCCNC(=O)CCCCCNC(C)=O
InChIInChI=1S/C22H44N3O7P/c1-19(27)23-14-8-3-5-12-21(28)24-15-9-4-6-13-22(29)25-16-10-7-11-20(17-26)18-32-33(30)31-2/h20,26,30H,3-18H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyNTVNKZFVOCMHEF-UHFFFAOYSA-N
MW493.58 g/mol
LogP2.14
Rot. Bonds22

About [6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite

[6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite (PubChem CID 156747644) has the molecular formula C22H44N3O7P and a molecular weight of 493.58 g/mol. Its IUPAC name is [6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite.

Molecular Properties

Compound Name[6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite
PubChem CID156747644
Molecular FormulaC22H44N3O7P
Molecular Weight493.58 g/mol
Exact Mass493.29
IUPAC Name[6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite
SMILESCOP(O)OCC(CO)CCCCNC(=O)CCCCCNC(=O)CCCCCNC(C)=O
InChIInChI=1S/C22H44N3O7P/c1-19(27)23-14-8-3-5-12-21(28)24-15-9-4-6-13-22(29)25-16-10-7-11-20(17-26)18-32-33(30)31-2/h20,26,30H,3-18H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyNTVNKZFVOCMHEF-UHFFFAOYSA-N
XLogP2.14
TPSA146.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-acetamido-2-(hydroxymethyl)hexyl] hypofluorite;ethane
CID 153371017
[6-acetamido-2-(hydroxymethyl)hexyl] hypofluorite;propane
CID 168888423
ethane;6-(3-formamidopropanoylamino)hexyl methyl hydrogen phosphite;N-methylacetamide
CID 156747557
6-acetamido-N-(4-hydroxypentyl)hexanamide
CID 107300079
N-[5-(hydroxymethyl)-6-propan-2-yloxyhexyl]-N'-propan-2-ylpentanediamide
CID 176805353
[2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate
CID 168888387
6-acetamido-N-propylhexanamide
CID 60654879
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
(5E,8E,11E,14E,17E)-N-[6-hydroxy-5-(hydroxymethyl)hexyl]icosa-5,8,11,14,17-pentaenamide
CID 178188600
6-acetamido-N-(3-hydroxypentyl)hexanamide
CID 115703434
5-acetamido-N-butylpentanamide
CID 123729472
ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
CID 177234373

Frequently Asked Questions

What is the IUPAC name of [6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite?
The IUPAC name of [6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite (CID 156747644) is [6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite.
What is the SMILES notation for [6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite?
The canonical SMILES for [6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite is COP(O)OCC(CO)CCCCNC(=O)CCCCCNC(=O)CCCCCNC(C)=O.
What is the InChIKey of [6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite?
The InChIKey is NTVNKZFVOCMHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N3O7P/c1-19(27)23-14-8-3-5-12-21(28)24-15-9-4-6-13-22(29)25-16-10-7-11-20(17-26)18-32-33(30)31-2/h20,26,30H,3-18H2,1-2H3,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of [6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite?
[6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite has a molecular weight of 493.58 g/mol, XLogP of 2.14, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite is sourced from PubChem (CID 156747644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).