ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate

C29H48N2O7P2 — CID 167686886

IUPACethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate
SMILESCCCCCc1cc(OP(=O)(CCC(C)=O)NC)c(C2C=C(C)CCC2)c(OP(=O)(CCC(=O)OCC)NC)c1
InChIInChI=1S/C29H48N2O7P2/c1-7-9-10-13-24-20-26(37-39(34,30-5)17-15-23(4)32)29(25-14-11-12-22(3)19-25)27(21-24)38-40(35,31-6)18-16-28(33)36-8-2/h19-21,25H,7-18H2,1-6H3,(H,30,34)(H,31,35)
InChIKeyWIOIWSILXHBALR-UHFFFAOYSA-N
MW598.66 g/mol
LogP7.15
Rot. Bonds18

About ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate

ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate (PubChem CID 167686886) has the molecular formula C29H48N2O7P2 and a molecular weight of 598.66 g/mol. Its IUPAC name is ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate.

Molecular Properties

Compound Nameethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate
PubChem CID167686886
Molecular FormulaC29H48N2O7P2
Molecular Weight598.66 g/mol
Exact Mass598.29
IUPAC Nameethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate
SMILESCCCCCc1cc(OP(=O)(CCC(C)=O)NC)c(C2C=C(C)CCC2)c(OP(=O)(CCC(=O)OCC)NC)c1
InChIInChI=1S/C29H48N2O7P2/c1-7-9-10-13-24-20-26(37-39(34,30-5)17-15-23(4)32)29(25-14-11-12-22(3)19-25)27(21-24)38-40(35,31-6)18-16-28(33)36-8-2/h19-21,25H,7-18H2,1-6H3,(H,30,34)(H,31,35)
InChIKeyWIOIWSILXHBALR-UHFFFAOYSA-N
XLogP7.15
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575875
propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate
CID 155575668
3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate
CID 155575775
ethyl 4-[[3-[(4-ethoxy-4-oxobutyl)-methoxyphosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575629
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
CID 170609114
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
methyl (2R)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 164848710

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate?
The IUPAC name of ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate (CID 167686886) is ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate.
What is the SMILES notation for ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate?
The canonical SMILES for ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate is CCCCCc1cc(OP(=O)(CCC(C)=O)NC)c(C2C=C(C)CCC2)c(OP(=O)(CCC(=O)OCC)NC)c1.
What is the InChIKey of ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate?
The InChIKey is WIOIWSILXHBALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O7P2/c1-7-9-10-13-24-20-26(37-39(34,30-5)17-15-23(4)32)29(25-14-11-12-22(3)19-25)27(21-24)38-40(35,31-6)18-16-28(33)36-8-2/h19-21,25H,7-18H2,1-6H3,(H,30,34)(H,31,35).
What are the key properties of ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate?
ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate has a molecular weight of 598.66 g/mol, XLogP of 7.15, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate is sourced from PubChem (CID 167686886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).