methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate

C27H29ClFN3O5 — CID 158816121

IUPACmethyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
SMILESCOC(=O)CCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)CCc1cccc(Cl)c1F
InChIInChI=1S/C27H29ClFN3O5/c1-32(24(33)14-13-18-9-5-11-22(28)26(18)29)21(10-6-12-25(34)36-2)17-37-27(35)31-23-15-19-7-3-4-8-20(19)16-30-23/h3-5,7-9,11,15-16,21H,6,10,12-14,17H2,1-2H3,(H,30,31,35)/t21-/m0/s1
InChIKeyIVHCQUQQTKTNQB-NRFANRHFSA-N
MW530.00 g/mol
LogP5.38
Rot. Bonds11

About methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate

methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate (PubChem CID 158816121) has the molecular formula C27H29ClFN3O5 and a molecular weight of 530.00 g/mol. Its IUPAC name is methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
PubChem CID158816121
Molecular FormulaC27H29ClFN3O5
Molecular Weight530.00 g/mol
Exact Mass529.18
IUPAC Namemethyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
SMILESCOC(=O)CCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)CCc1cccc(Cl)c1F
InChIInChI=1S/C27H29ClFN3O5/c1-32(24(33)14-13-18-9-5-11-22(28)26(18)29)21(10-6-12-25(34)36-2)17-37-27(35)31-23-15-19-7-3-4-8-20(19)16-30-23/h3-5,7-9,11,15-16,21H,6,10,12-14,17H2,1-2H3,(H,30,31,35)/t21-/m0/s1
InChIKeyIVHCQUQQTKTNQB-NRFANRHFSA-N
XLogP5.38
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.00
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
[(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
(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)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 147705452
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
[(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate
CID 149210178
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
CID 159087384

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate?
The IUPAC name of methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate (CID 158816121) is methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate.
What is the SMILES notation for methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate?
The canonical SMILES for methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate is COC(=O)CCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)CCc1cccc(Cl)c1F.
What is the InChIKey of methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate?
The InChIKey is IVHCQUQQTKTNQB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29ClFN3O5/c1-32(24(33)14-13-18-9-5-11-22(28)26(18)29)21(10-6-12-25(34)36-2)17-37-27(35)31-23-15-19-7-3-4-8-20(19)16-30-23/h3-5,7-9,11,15-16,21H,6,10,12-14,17H2,1-2H3,(H,30,31,35)/t21-/m0/s1.
What are the key properties of methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate?
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate has a molecular weight of 530.00 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate is sourced from PubChem (CID 158816121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).