ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate

C38H56F2N5O6P — CID 144762759

IUPACethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNP(NCC(=O)OCC)OCC1CC(F)(F)C(n2ccc(C)nc2=O)O1
InChIInChI=1S/C38H56F2N5O6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34(46)41-26-27-42-52(43-30-35(47)49-5-2)50-31-33-29-38(39,40)36(51-33)45-28-25-32(3)44-37(45)48/h6-7,9-10,12-13,15-16,18-19,21-22,25,28,33,36,42-43H,4-5,8,11,14,17,20,23-24,26-27,29-31H2,1-3H3,(H,41,46)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyWEINAKBPKCMDQN-WSDBEMKQSA-N
MW747.87 g/mol
LogP7.05
Rot. Bonds26

About ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate

ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate (PubChem CID 144762759) has the molecular formula C38H56F2N5O6P and a molecular weight of 747.87 g/mol. Its IUPAC name is ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate
PubChem CID144762759
Molecular FormulaC38H56F2N5O6P
Molecular Weight747.87 g/mol
Exact Mass747.39
IUPAC Nameethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNP(NCC(=O)OCC)OCC1CC(F)(F)C(n2ccc(C)nc2=O)O1
InChIInChI=1S/C38H56F2N5O6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34(46)41-26-27-42-52(43-30-35(47)49-5-2)50-31-33-29-38(39,40)36(51-33)45-28-25-32(3)44-37(45)48/h6-7,9-10,12-13,15-16,18-19,21-22,25,28,33,36,42-43H,4-5,8,11,14,17,20,23-24,26-27,29-31H2,1-3H3,(H,41,46)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyWEINAKBPKCMDQN-WSDBEMKQSA-N
XLogP7.05
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.87
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate?
The IUPAC name of ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate (CID 144762759) is ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNP(NCC(=O)OCC)OCC1CC(F)(F)C(n2ccc(C)nc2=O)O1.
What is the InChIKey of ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate?
The InChIKey is WEINAKBPKCMDQN-WSDBEMKQSA-N. The full InChI is InChI=1S/C38H56F2N5O6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34(46)41-26-27-42-52(43-30-35(47)49-5-2)50-31-33-29-38(39,40)36(51-33)45-28-25-32(3)44-37(45)48/h6-7,9-10,12-13,15-16,18-19,21-22,25,28,33,36,42-43H,4-5,8,11,14,17,20,23-24,26-27,29-31H2,1-3H3,(H,41,46)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-.
What are the key properties of ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate?
ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate has a molecular weight of 747.87 g/mol, XLogP of 7.05, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate is sourced from PubChem (CID 144762759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).