[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate

C32H43F2N4O8P — CID 66622749

IUPAC[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)COP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C32H43F2N4O8P/c1-31(2,3)45-47(42,46-32(4,5)6)44-20-25(39)16-24(38(7)29(40)36-18-23-13-10-14-26(33)28(23)34)19-43-30(41)37-27-15-21-11-8-9-12-22(21)17-35-27/h8-15,17,24-25,39H,16,18-20H2,1-7H3,(H,36,40)(H,35,37,41)/t24-,25-/m1/s1
InChIKeyVCVQXLREAWSIIM-JWQCQUIFSA-N
MW680.69 g/mol
LogP6.78
Rot. Bonds13

About [(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate

[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 66622749) has the molecular formula C32H43F2N4O8P and a molecular weight of 680.69 g/mol. Its IUPAC name is [(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
PubChem CID66622749
Molecular FormulaC32H43F2N4O8P
Molecular Weight680.69 g/mol
Exact Mass680.28
IUPAC Name[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)COP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C32H43F2N4O8P/c1-31(2,3)45-47(42,46-32(4,5)6)44-20-25(39)16-24(38(7)29(40)36-18-23-13-10-14-26(33)28(23)34)19-43-30(41)37-27-15-21-11-8-9-12-22(21)17-35-27/h8-15,17,24-25,39H,16,18-20H2,1-7H3,(H,36,40)(H,35,37,41)/t24-,25-/m1/s1
InChIKeyVCVQXLREAWSIIM-JWQCQUIFSA-N
XLogP6.78
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.69
LogP ≤ 56.78
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)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622966
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
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090
[(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)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate (CID 66622749) is [(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)NCc1cccc(F)c1F)[C@@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)COP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of [(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is VCVQXLREAWSIIM-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H43F2N4O8P/c1-31(2,3)45-47(42,46-32(4,5)6)44-20-25(39)16-24(38(7)29(40)36-18-23-13-10-14-26(33)28(23)34)19-43-30(41)37-27-15-21-11-8-9-12-22(21)17-35-27/h8-15,17,24-25,39H,16,18-20H2,1-7H3,(H,36,40)(H,35,37,41)/t24-,25-/m1/s1.
What are the key properties of [(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate?
[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 680.69 g/mol, XLogP of 6.78, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 66622749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).