(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid

C26H28ClN3O5 — CID 149486389

IUPAC(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
SMILESCN(C(=O)CCc1ccccc1Cl)[C@@H](CCCC(=O)O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C26H28ClN3O5/c1-30(24(31)14-13-18-7-4-5-11-22(18)27)21(10-6-12-25(32)33)17-35-26(34)29-23-15-19-8-2-3-9-20(19)16-28-23/h2-5,7-9,11,15-16,21H,6,10,12-14,17H2,1H3,(H,32,33)(H,28,29,34)/t21-/m0/s1
InChIKeyZEGAFEQBYPNXLR-NRFANRHFSA-N
MW497.98 g/mol
LogP5.15
Rot. Bonds11

About (5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid

(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid (PubChem CID 149486389) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is (5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid.

Molecular Properties

Compound Name(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
PubChem CID149486389
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Name(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
SMILESCN(C(=O)CCc1ccccc1Cl)[C@@H](CCCC(=O)O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C26H28ClN3O5/c1-30(24(31)14-13-18-7-4-5-11-22(18)27)21(10-6-12-25(32)33)17-35-26(34)29-23-15-19-8-2-3-9-20(19)16-28-23/h2-5,7-9,11,15-16,21H,6,10,12-14,17H2,1H3,(H,32,33)(H,28,29,34)/t21-/m0/s1
InChIKeyZEGAFEQBYPNXLR-NRFANRHFSA-N
XLogP5.15
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
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
[(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate
CID 149210178
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
CID 158187041
[(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
[(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
[(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate
CID 153036445
[(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate
CID 143764186
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid?
The IUPAC name of (5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid (CID 149486389) is (5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid.
What is the SMILES notation for (5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid?
The canonical SMILES for (5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid is CN(C(=O)CCc1ccccc1Cl)[C@@H](CCCC(=O)O)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of (5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid?
The InChIKey is ZEGAFEQBYPNXLR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-30(24(31)14-13-18-7-4-5-11-22(18)27)21(10-6-12-25(32)33)17-35-26(34)29-23-15-19-8-2-3-9-20(19)16-28-23/h2-5,7-9,11,15-16,21H,6,10,12-14,17H2,1H3,(H,32,33)(H,28,29,34)/t21-/m0/s1.
What are the key properties of (5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid?
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid has a molecular weight of 497.98 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid is sourced from PubChem (CID 149486389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).