5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid

C26H43N2O10P — CID 59562200

IUPAC5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid
SMILESCCCCNC(=O)OCCCCOC(=O)Oc1c(C)cc(COC(=O)NCCCCCOP(C)(=O)O)cc1C
InChIInChI=1S/C26H43N2O10P/c1-5-6-12-27-24(29)34-14-10-11-15-35-26(31)38-23-20(2)17-22(18-21(23)3)19-36-25(30)28-13-8-7-9-16-37-39(4,32)33/h17-18H,5-16,19H2,1-4H3,(H,27,29)(H,28,30)(H,32,33)
InChIKeyUVPNODQJTANOFW-UHFFFAOYSA-N
MW574.61 g/mol
LogP5.35
Rot. Bonds18

About 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid

5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid (PubChem CID 59562200) has the molecular formula C26H43N2O10P and a molecular weight of 574.61 g/mol. Its IUPAC name is 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid.

Molecular Properties

Compound Name5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid
PubChem CID59562200
Molecular FormulaC26H43N2O10P
Molecular Weight574.61 g/mol
Exact Mass574.27
IUPAC Name5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid
SMILESCCCCNC(=O)OCCCCOC(=O)Oc1c(C)cc(COC(=O)NCCCCCOP(C)(=O)O)cc1C
InChIInChI=1S/C26H43N2O10P/c1-5-6-12-27-24(29)34-14-10-11-15-35-26(31)38-23-20(2)17-22(18-21(23)3)19-36-25(30)28-13-8-7-9-16-37-39(4,32)33/h17-18H,5-16,19H2,1-4H3,(H,27,29)(H,28,30)(H,32,33)
InChIKeyUVPNODQJTANOFW-UHFFFAOYSA-N
XLogP5.35
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid with MolForge

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Related Compounds

undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
CID 167537809
octadecyl N-propylcarbamate
CID 175015942
[4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate
CID 166730479
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
5-(ethoxycarbonylamino)pentyl ethyl carbonate
CID 91703064
12-sulfanyldodecyl N-butylcarbamate
CID 102593789
decyl N-(4-phenylbutyl)carbamate
CID 101211373
butyl N-butylcarbamate;molecular hydrogen
CID 142164887

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid?
The IUPAC name of 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid (CID 59562200) is 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid.
What is the SMILES notation for 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid?
The canonical SMILES for 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid is CCCCNC(=O)OCCCCOC(=O)Oc1c(C)cc(COC(=O)NCCCCCOP(C)(=O)O)cc1C.
What is the InChIKey of 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid?
The InChIKey is UVPNODQJTANOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N2O10P/c1-5-6-12-27-24(29)34-14-10-11-15-35-26(31)38-23-20(2)17-22(18-21(23)3)19-36-25(30)28-13-8-7-9-16-37-39(4,32)33/h17-18H,5-16,19H2,1-4H3,(H,27,29)(H,28,30)(H,32,33).
What are the key properties of 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid?
5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid has a molecular weight of 574.61 g/mol, XLogP of 5.35, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid is sourced from PubChem (CID 59562200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).