[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium

C30H39F2N4O10P2+ — CID 87078843

IUPAC[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)CC(CC(COC(=O)Nc1cc(-c2ccccc2)on1)N(NCc1cccc(F)c1F)C(C)=O)OP(=O)(OCC)OCC
InChIInChI=1S/C30H38F2N4O10P2/c1-5-42-47(39)20-25(46-48(40,43-6-2)44-7-3)16-24(36(21(4)37)33-18-23-14-11-15-26(31)29(23)32)19-41-30(38)34-28-17-27(45-35-28)22-12-9-8-10-13-22/h8-15,17,24-25,33H,5-7,16,18-20H2,1-4H3/p+1
InChIKeyXCXFRMIIKBGFGI-UHFFFAOYSA-O
MW715.60 g/mol
LogP6.83
Rot. Bonds20

About [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium

[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium (PubChem CID 87078843) has the molecular formula C30H39F2N4O10P2+ and a molecular weight of 715.60 g/mol. Its IUPAC name is [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium.

Molecular Properties

Compound Name[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium
PubChem CID87078843
Molecular FormulaC30H39F2N4O10P2+
Molecular Weight715.60 g/mol
Exact Mass715.21
IUPAC Name[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)CC(CC(COC(=O)Nc1cc(-c2ccccc2)on1)N(NCc1cccc(F)c1F)C(C)=O)OP(=O)(OCC)OCC
InChIInChI=1S/C30H38F2N4O10P2/c1-5-42-47(39)20-25(46-48(40,43-6-2)44-7-3)16-24(36(21(4)37)33-18-23-14-11-15-26(31)29(23)32)19-41-30(38)34-28-17-27(45-35-28)22-12-9-8-10-13-22/h8-15,17,24-25,33H,5-7,16,18-20H2,1-4H3/p+1
InChIKeyXCXFRMIIKBGFGI-UHFFFAOYSA-O
XLogP6.83
TPSA167.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.60
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate
CID 66622646
(5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid
CID 66623337
methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate
CID 66622567
[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate
CID 66622211
[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
CID 66622114
N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide
CID 141232646
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate
CID 149157022
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 140542293
N-(2-aminoethyl)-N-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]acetamide
CID 108812739
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate
CID 66622717
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622288
[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622966

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium?
The IUPAC name of [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium (CID 87078843) is [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium.
What is the SMILES notation for [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium?
The canonical SMILES for [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium is CCO[P+](=O)CC(CC(COC(=O)Nc1cc(-c2ccccc2)on1)N(NCc1cccc(F)c1F)C(C)=O)OP(=O)(OCC)OCC.
What is the InChIKey of [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium?
The InChIKey is XCXFRMIIKBGFGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38F2N4O10P2/c1-5-42-47(39)20-25(46-48(40,43-6-2)44-7-3)16-24(36(21(4)37)33-18-23-14-11-15-26(31)29(23)32)19-41-30(38)34-28-17-27(45-35-28)22-12-9-8-10-13-22/h8-15,17,24-25,33H,5-7,16,18-20H2,1-4H3/p+1.
What are the key properties of [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium?
[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium has a molecular weight of 715.60 g/mol, XLogP of 6.83, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium is sourced from PubChem (CID 87078843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).