propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate

C26H33F2N4O6P — CID 153333585

IUPACpropan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
SMILESC/N=C(/C=C\NC=O)NC1OC(COP(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)CC1(F)F
InChIInChI=1S/C26H33F2N4O6P/c1-17(2)36-24(34)18(3)32-39(38-22-11-7-9-19-8-5-6-10-21(19)22)35-15-20-14-26(27,28)25(37-20)31-23(29-4)12-13-30-16-33/h5-13,16-18,20,25,32H,14-15H2,1-4H3,(H,29,31)(H,30,33)/b13-12-
InChIKeyUGRBVDWMYCTJSI-SEYXRHQNSA-N
MW566.54 g/mol
LogP4.02
Rot. Bonds13

About propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate

propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate (PubChem CID 153333585) has the molecular formula C26H33F2N4O6P and a molecular weight of 566.54 g/mol. Its IUPAC name is propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
PubChem CID153333585
Molecular FormulaC26H33F2N4O6P
Molecular Weight566.54 g/mol
Exact Mass566.21
IUPAC Namepropan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
SMILESC/N=C(/C=C\NC=O)NC1OC(COP(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)CC1(F)F
InChIInChI=1S/C26H33F2N4O6P/c1-17(2)36-24(34)18(3)32-39(38-22-11-7-9-19-8-5-6-10-21(19)22)35-15-20-14-26(27,28)25(37-20)31-23(29-4)12-13-30-16-33/h5-13,16-18,20,25,32H,14-15H2,1-4H3,(H,29,31)(H,30,33)/b13-12-
InChIKeyUGRBVDWMYCTJSI-SEYXRHQNSA-N
XLogP4.02
TPSA119.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
CID 166922452
propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
CID 166922507
propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144807321
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144592417
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900318
[[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium
CID 144654243
ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 144985268
methane;2-methylpropyl 2-[[chloro(naphthalen-1-yloxy)phosphanyl]amino]propanoate
CID 144654245
2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900688
benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
CID 136600102
propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 136630094
propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 130462097

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate (CID 153333585) is propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate is C/N=C(/C=C\NC=O)NC1OC(COP(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)CC1(F)F.
What is the InChIKey of propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?
The InChIKey is UGRBVDWMYCTJSI-SEYXRHQNSA-N. The full InChI is InChI=1S/C26H33F2N4O6P/c1-17(2)36-24(34)18(3)32-39(38-22-11-7-9-19-8-5-6-10-21(19)22)35-15-20-14-26(27,28)25(37-20)31-23(29-4)12-13-30-16-33/h5-13,16-18,20,25,32H,14-15H2,1-4H3,(H,29,31)(H,30,33)/b13-12-.
What are the key properties of propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?
propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate has a molecular weight of 566.54 g/mol, XLogP of 4.02, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate is sourced from PubChem (CID 153333585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).