tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate

C33H52NO8P — CID 58014229

IUPACtert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(OCOP(C)(C)=O)c(CO)c1
InChIInChI=1S/C33H52NO8P/c1-33(2,3)42-32(37)34(20-12-6-7-13-21-39-22-14-11-17-27-15-9-8-10-16-27)24-30(36)28-18-19-31(29(23-28)25-35)40-26-41-43(4,5)38/h8-10,15-16,18-19,23,30,35-36H,6-7,11-14,17,20-22,24-26H2,1-5H3
InChIKeyXLZUQDYLIZLSAK-UHFFFAOYSA-N
MW621.75 g/mol
LogP6.94
Rot. Bonds20

About tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate

tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate (PubChem CID 58014229) has the molecular formula C33H52NO8P and a molecular weight of 621.75 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
PubChem CID58014229
Molecular FormulaC33H52NO8P
Molecular Weight621.75 g/mol
Exact Mass621.34
IUPAC Nametert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(OCOP(C)(C)=O)c(CO)c1
InChIInChI=1S/C33H52NO8P/c1-33(2,3)42-32(37)34(20-12-6-7-13-21-39-22-14-11-17-27-15-9-8-10-16-27)24-30(36)28-18-19-31(29(23-28)25-35)40-26-41-43(4,5)38/h8-10,15-16,18-19,23,30,35-36H,6-7,11-14,17,20-22,24-26H2,1-5H3
InChIKeyXLZUQDYLIZLSAK-UHFFFAOYSA-N
XLogP6.94
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 58014133
2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid
CID 69034533
tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate
CID 143701641
tert-butyl N-(2-hydroxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 67024101
2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane
CID 160694667
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
tert-butyl N-(2-hydroxyethyl)-N-[3-(2-phenylethoxy)propyl]carbamate
CID 68958557
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium
CID 59445604
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 11454242

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate (CID 58014229) is tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(OCOP(C)(C)=O)c(CO)c1.
What is the InChIKey of tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The InChIKey is XLZUQDYLIZLSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52NO8P/c1-33(2,3)42-32(37)34(20-12-6-7-13-21-39-22-14-11-17-27-15-9-8-10-16-27)24-30(36)28-18-19-31(29(23-28)25-35)40-26-41-43(4,5)38/h8-10,15-16,18-19,23,30,35-36H,6-7,11-14,17,20-22,24-26H2,1-5H3.
What are the key properties of tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate has a molecular weight of 621.75 g/mol, XLogP of 6.94, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate is sourced from PubChem (CID 58014229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).