[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate

C28H33F2N3O4 — CID 157093567

IUPAC[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCC(C)(C)O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C28H33F2N3O4/c1-28(2,36)15-7-11-22(33(3)25(34)14-13-19-10-6-12-23(29)26(19)30)18-37-27(35)32-24-16-20-8-4-5-9-21(20)17-31-24/h4-6,8-10,12,16-17,22,36H,7,11,13-15,18H2,1-3H3,(H,31,32,35)/t22-/m0/s1
InChIKeyAEYCSGNUJDGHSB-QFIPXVFZSA-N
MW513.59 g/mol
LogP5.46
Rot. Bonds11

About [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate (PubChem CID 157093567) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
PubChem CID157093567
Molecular FormulaC28H33F2N3O4
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCC(C)(C)O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C28H33F2N3O4/c1-28(2,36)15-7-11-22(33(3)25(34)14-13-19-10-6-12-23(29)26(19)30)18-37-27(35)32-24-16-20-8-4-5-9-21(20)17-31-24/h4-6,8-10,12,16-17,22,36H,7,11,13-15,18H2,1-3H3,(H,31,32,35)/t22-/m0/s1
InChIKeyAEYCSGNUJDGHSB-QFIPXVFZSA-N
XLogP5.46
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.46
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)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
CID 159087384
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(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
[(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
(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
(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
CID 158187041
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-4,4-difluoro-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methane
CID 161271539

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate (CID 157093567) is [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCC(C)(C)O)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is AEYCSGNUJDGHSB-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-28(2,36)15-7-11-22(33(3)25(34)14-13-19-10-6-12-23(29)26(19)30)18-37-27(35)32-24-16-20-8-4-5-9-21(20)17-31-24/h4-6,8-10,12,16-17,22,36H,7,11,13-15,18H2,1-3H3,(H,31,32,35)/t22-/m0/s1.
What are the key properties of [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate?
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 513.59 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 157093567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).