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

C25H28F2N4O3 — CID 158113513

IUPAC[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCN)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C25H28F2N4O3/c1-31(23(32)12-11-17-8-4-10-21(26)24(17)27)20(9-5-13-28)16-34-25(33)30-22-14-18-6-2-3-7-19(18)15-29-22/h2-4,6-8,10,14-15,20H,5,9,11-13,16,28H2,1H3,(H,29,30,33)/t20-/m0/s1
InChIKeyFQSMBRFMLQCNJV-FQEVSTJZSA-N
MW470.52 g/mol
LogP4.26
Rot. Bonds10

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

[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 158113513) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
PubChem CID158113513
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCN)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C25H28F2N4O3/c1-31(23(32)12-11-17-8-4-10-21(26)24(17)27)20(9-5-13-28)16-34-25(33)30-22-14-18-6-2-3-7-19(18)15-29-22/h2-4,6-8,10,14-15,20H,5,9,11-13,16,28H2,1H3,(H,29,30,33)/t20-/m0/s1
InChIKeyFQSMBRFMLQCNJV-FQEVSTJZSA-N
XLogP4.26
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
CID 159087384
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(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-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methyl (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoate
CID 162184968
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
CID 123253820
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 147705452
(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
CID 158187041

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate (CID 158113513) is [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCN)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is FQSMBRFMLQCNJV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-31(23(32)12-11-17-8-4-10-21(26)24(17)27)20(9-5-13-28)16-34-25(33)30-22-14-18-6-2-3-7-19(18)15-29-22/h2-4,6-8,10,14-15,20H,5,9,11-13,16,28H2,1H3,(H,29,30,33)/t20-/m0/s1.
What are the key properties of [(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate?
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 470.52 g/mol, XLogP of 4.26, 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]pentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 158113513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).