[2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate

C15H31N2O7P — CID 168888387

IUPAC[2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate
SMILESCNC(=O)CCCC(=O)NCCCCC(CO)COP(=O)(OC)OC
InChIInChI=1S/C15H31N2O7P/c1-16-14(19)8-6-9-15(20)17-10-5-4-7-13(11-18)12-24-25(21,22-2)23-3/h13,18H,4-12H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyOKIVRCMQCLXKCY-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.22
Rot. Bonds15

About [2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate

[2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate (PubChem CID 168888387) has the molecular formula C15H31N2O7P and a molecular weight of 382.39 g/mol. Its IUPAC name is [2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate
PubChem CID168888387
Molecular FormulaC15H31N2O7P
Molecular Weight382.39 g/mol
Exact Mass382.19
IUPAC Name[2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate
SMILESCNC(=O)CCCC(=O)NCCCCC(CO)COP(=O)(OC)OC
InChIInChI=1S/C15H31N2O7P/c1-16-14(19)8-6-9-15(20)17-10-5-4-7-13(11-18)12-24-25(21,22-2)23-3/h13,18H,4-12H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyOKIVRCMQCLXKCY-UHFFFAOYSA-N
XLogP1.22
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
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

N-[5-(hydroxymethyl)-6-propan-2-yloxyhexyl]-N'-propan-2-ylpentanediamide
CID 176805353
ethane;6-(hydroxymethyl)-N-methyl-7-propan-2-yloxyheptanamide
CID 168894823
tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
CID 140808423
[6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite
CID 156747644
12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide
CID 148683335
[6-acetamido-2-(hydroxymethyl)hexyl] hypofluorite;ethane
CID 153371017
N-methyl-N'-[3-(2-methylpropoxy)propyl]pentanediamide
CID 167464495
[6-acetamido-2-(hydroxymethyl)hexyl] hypofluorite;propane
CID 168888423
(2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide
CID 159171513
[6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate
CID 88937208
(5E,8E,11E,14E,17E)-N-[6-hydroxy-5-(hydroxymethyl)hexyl]icosa-5,8,11,14,17-pentaenamide
CID 178188600
N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide
CID 170415781

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate?
The IUPAC name of [2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate (CID 168888387) is [2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate.
What is the SMILES notation for [2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate?
The canonical SMILES for [2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate is CNC(=O)CCCC(=O)NCCCCC(CO)COP(=O)(OC)OC.
What is the InChIKey of [2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate?
The InChIKey is OKIVRCMQCLXKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N2O7P/c1-16-14(19)8-6-9-15(20)17-10-5-4-7-13(11-18)12-24-25(21,22-2)23-3/h13,18H,4-12H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of [2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate?
[2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate has a molecular weight of 382.39 g/mol, XLogP of 1.22, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate is sourced from PubChem (CID 168888387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).