[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate

C26H31F2N4O8P — CID 66622966

IUPAC[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
SMILESCOP(=O)(OC)OC[C@H](O)C[C@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1cccc(F)c1F
InChIInChI=1S/C26H31F2N4O8P/c1-32(25(34)30-14-19-9-6-10-22(27)24(19)28)20(12-21(33)16-40-41(36,37-2)38-3)15-39-26(35)31-23-11-17-7-4-5-8-18(17)13-29-23/h4-11,13,20-21,33H,12,14-16H2,1-3H3,(H,30,34)(H,29,31,35)/t20-,21-/m1/s1
InChIKeyWXWDJYITARJZHP-NHCUHLMSSA-N
MW596.52 g/mol
LogP4.44
Rot. Bonds13

About [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate

[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 66622966) has the molecular formula C26H31F2N4O8P and a molecular weight of 596.52 g/mol. Its IUPAC name is [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
PubChem CID66622966
Molecular FormulaC26H31F2N4O8P
Molecular Weight596.52 g/mol
Exact Mass596.18
IUPAC Name[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
SMILESCOP(=O)(OC)OC[C@H](O)C[C@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1cccc(F)c1F
InChIInChI=1S/C26H31F2N4O8P/c1-32(25(34)30-14-19-9-6-10-22(27)24(19)28)20(12-21(33)16-40-41(36,37-2)38-3)15-39-26(35)31-23-11-17-7-4-5-8-18(17)13-29-23/h4-11,13,20-21,33H,12,14-16H2,1-3H3,(H,30,34)(H,29,31,35)/t20-,21-/m1/s1
InChIKeyWXWDJYITARJZHP-NHCUHLMSSA-N
XLogP4.44
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.52
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622749
disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
CID 66622512
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622443
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid
CID 69010006
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
CID 123253820
1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen
CID 143763636
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate
CID 66622211

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate (CID 66622966) is [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate is COP(=O)(OC)OC[C@H](O)C[C@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1cccc(F)c1F.
What is the InChIKey of [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is WXWDJYITARJZHP-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H31F2N4O8P/c1-32(25(34)30-14-19-9-6-10-22(27)24(19)28)20(12-21(33)16-40-41(36,37-2)38-3)15-39-26(35)31-23-11-17-7-4-5-8-18(17)13-29-23/h4-11,13,20-21,33H,12,14-16H2,1-3H3,(H,30,34)(H,29,31,35)/t20-,21-/m1/s1.
What are the key properties of [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate?
[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 596.52 g/mol, XLogP of 4.44, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 66622966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).