(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid

C25H25ClFN3O5 — CID 157168195

IUPAC(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
SMILESCN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C25H25ClFN3O5/c1-30(22(31)11-9-16-7-4-8-20(27)24(16)26)19(10-12-23(32)33)15-35-25(34)29-21-13-17-5-2-3-6-18(17)14-28-21/h2-8,13-14,19H,9-12,15H2,1H3,(H,32,33)(H,28,29,34)/t19-/m0/s1
InChIKeyXCEOLTANMXXDAT-IBGZPJMESA-N
MW501.94 g/mol
LogP4.90
Rot. Bonds10

About (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid

(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid (PubChem CID 157168195) has the molecular formula C25H25ClFN3O5 and a molecular weight of 501.94 g/mol. Its IUPAC name is (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
PubChem CID157168195
Molecular FormulaC25H25ClFN3O5
Molecular Weight501.94 g/mol
Exact Mass501.15
IUPAC Name(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
SMILESCN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C25H25ClFN3O5/c1-30(22(31)11-9-16-7-4-8-20(27)24(16)26)19(10-12-23(32)33)15-35-25(34)29-21-13-17-5-2-3-6-18(17)14-28-21/h2-8,13-14,19H,9-12,15H2,1H3,(H,32,33)(H,28,29,34)/t19-/m0/s1
InChIKeyXCEOLTANMXXDAT-IBGZPJMESA-N
XLogP4.90
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
CID 158187041
[(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]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 147705452
[(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-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane
CID 158940402
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147746514
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567
acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane
CID 158973116
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid?
The IUPAC name of (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid (CID 157168195) is (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid.
What is the SMILES notation for (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid?
The canonical SMILES for (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid is CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)O)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid?
The InChIKey is XCEOLTANMXXDAT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25ClFN3O5/c1-30(22(31)11-9-16-7-4-8-20(27)24(16)26)19(10-12-23(32)33)15-35-25(34)29-21-13-17-5-2-3-6-18(17)14-28-21/h2-8,13-14,19H,9-12,15H2,1H3,(H,32,33)(H,28,29,34)/t19-/m0/s1.
What are the key properties of (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid?
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid has a molecular weight of 501.94 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid is sourced from PubChem (CID 157168195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).