[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate

C25H26F4N4O3 — CID 159087384

IUPAC[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1cccc(F)c1F)[C@H](COC(=O)Nc1cc2ccccc2cn1)CC(F)(F)CN
InChIInChI=1S/C25H26F4N4O3/c1-33(22(34)10-9-16-7-4-8-20(26)23(16)27)19(12-25(28,29)15-30)14-36-24(35)32-21-11-17-5-2-3-6-18(17)13-31-21/h2-8,11,13,19H,9-10,12,14-15,30H2,1H3,(H,31,32,35)/t19-/m0/s1
InChIKeyKBPNXFFPUFDYLY-IBGZPJMESA-N
MW506.50 g/mol
LogP4.51
Rot. Bonds10

About [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate

[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 159087384) has the molecular formula C25H26F4N4O3 and a molecular weight of 506.50 g/mol. Its IUPAC name is [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
PubChem CID159087384
Molecular FormulaC25H26F4N4O3
Molecular Weight506.50 g/mol
Exact Mass506.19
IUPAC Name[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1cccc(F)c1F)[C@H](COC(=O)Nc1cc2ccccc2cn1)CC(F)(F)CN
InChIInChI=1S/C25H26F4N4O3/c1-33(22(34)10-9-16-7-4-8-20(26)23(16)27)19(12-25(28,29)15-30)14-36-24(35)32-21-11-17-5-2-3-6-18(17)13-31-21/h2-8,11,13,19H,9-10,12,14-15,30H2,1H3,(H,31,32,35)/t19-/m0/s1
InChIKeyKBPNXFFPUFDYLY-IBGZPJMESA-N
XLogP4.51
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-4,4-difluoro-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methane
CID 161271539
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 147705452
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121
2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
CID 123253820
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane
CID 158940402
[(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium
CID 158122888
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147396684
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methyl (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoate
CID 162184968

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate (CID 159087384) is [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)CCc1cccc(F)c1F)[C@H](COC(=O)Nc1cc2ccccc2cn1)CC(F)(F)CN.
What is the InChIKey of [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is KBPNXFFPUFDYLY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26F4N4O3/c1-33(22(34)10-9-16-7-4-8-20(26)23(16)27)19(12-25(28,29)15-30)14-36-24(35)32-21-11-17-5-2-3-6-18(17)13-31-21/h2-8,11,13,19H,9-10,12,14-15,30H2,1H3,(H,31,32,35)/t19-/m0/s1.
What are the key properties of [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate?
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 506.50 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 159087384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).