[(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate

C28H35F2N4O9P — CID 66622646

IUPAC[(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate
SMILESCCOP(=O)(OCC)OC[C@H](O)C[C@@H](COC(=O)Nc1cc(-c2ccccc2)no1)N(NCc1cccc(F)c1F)C(C)=O
InChIInChI=1S/C28H35F2N4O9P/c1-4-40-44(38,41-5-2)42-18-23(36)14-22(34(19(3)35)31-16-21-12-9-13-24(29)27(21)30)17-39-28(37)32-26-15-25(33-43-26)20-10-7-6-8-11-20/h6-13,15,22-23,31,36H,4-5,14,16-18H2,1-3H3,(H,32,37)/t22-,23+/m0/s1
InChIKeyHMWRYZOTOFBLFD-XZOQPEGZSA-N
MW640.58 g/mol
LogP5.04
Rot. Bonds17

About [(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate

[(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate (PubChem CID 66622646) has the molecular formula C28H35F2N4O9P and a molecular weight of 640.58 g/mol. Its IUPAC name is [(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate.

Molecular Properties

Compound Name[(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate
PubChem CID66622646
Molecular FormulaC28H35F2N4O9P
Molecular Weight640.58 g/mol
Exact Mass640.21
IUPAC Name[(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate
SMILESCCOP(=O)(OCC)OC[C@H](O)C[C@@H](COC(=O)Nc1cc(-c2ccccc2)no1)N(NCc1cccc(F)c1F)C(C)=O
InChIInChI=1S/C28H35F2N4O9P/c1-4-40-44(38,41-5-2)42-18-23(36)14-22(34(19(3)35)31-16-21-12-9-13-24(29)27(21)30)17-39-28(37)32-26-15-25(33-43-26)20-10-7-6-8-11-20/h6-13,15,22-23,31,36H,4-5,14,16-18H2,1-3H3,(H,32,37)/t22-,23+/m0/s1
InChIKeyHMWRYZOTOFBLFD-XZOQPEGZSA-N
XLogP5.04
TPSA161.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.58
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-2-diethoxyphosphoryloxy-5-[(5-phenyl-1,2-oxazol-3-yl)carbamoyloxy]pentyl]-ethoxy-oxophosphanium
CID 87078843
(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
[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622966
[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622749
[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
CID 66622114
disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
CID 66622512
[(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate
CID 87431457
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-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622288
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate
CID 158908473

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate?
The IUPAC name of [(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate (CID 66622646) is [(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate.
What is the SMILES notation for [(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate?
The canonical SMILES for [(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate is CCOP(=O)(OCC)OC[C@H](O)C[C@@H](COC(=O)Nc1cc(-c2ccccc2)no1)N(NCc1cccc(F)c1F)C(C)=O.
What is the InChIKey of [(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate?
The InChIKey is HMWRYZOTOFBLFD-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H35F2N4O9P/c1-4-40-44(38,41-5-2)42-18-23(36)14-22(34(19(3)35)31-16-21-12-9-13-24(29)27(21)30)17-39-28(37)32-26-15-25(33-43-26)20-10-7-6-8-11-20/h6-13,15,22-23,31,36H,4-5,14,16-18H2,1-3H3,(H,32,37)/t22-,23+/m0/s1.
What are the key properties of [(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate?
[(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate has a molecular weight of 640.58 g/mol, XLogP of 5.04, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-diethoxyphosphoryloxy-4-hydroxypentyl] N-(3-phenyl-1,2-oxazol-5-yl)carbamate is sourced from PubChem (CID 66622646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).