(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid

C25H26ClFN4O5 — CID 66622947

IUPAC(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
SMILESCN(C(=O)NCc1cccc(Cl)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C25H26ClFN4O5/c1-31(24(34)29-14-18-8-4-10-20(26)23(18)27)19(9-5-11-22(32)33)15-36-25(35)30-21-12-16-6-2-3-7-17(16)13-28-21/h2-4,6-8,10,12-13,19H,5,9,11,14-15H2,1H3,(H,29,34)(H,32,33)(H,28,30,35)/t19-/m0/s1
InChIKeyLOIMZPMSNWBUBG-IBGZPJMESA-N
MW516.96 g/mol
LogP5.04
Rot. Bonds10

About (5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid

(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid (PubChem CID 66622947) has the molecular formula C25H26ClFN4O5 and a molecular weight of 516.96 g/mol. Its IUPAC name is (5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid.

Molecular Properties

Compound Name(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
PubChem CID66622947
Molecular FormulaC25H26ClFN4O5
Molecular Weight516.96 g/mol
Exact Mass516.16
IUPAC Name(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
SMILESCN(C(=O)NCc1cccc(Cl)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C25H26ClFN4O5/c1-31(24(34)29-14-18-8-4-10-20(26)23(18)27)19(9-5-11-22(32)33)15-36-25(35)30-21-12-16-6-2-3-7-17(16)13-28-21/h2-4,6-8,10,12-13,19H,5,9,11,14-15H2,1H3,(H,29,34)(H,32,33)(H,28,30,35)/t19-/m0/s1
InChIKeyLOIMZPMSNWBUBG-IBGZPJMESA-N
XLogP5.04
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
(5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid
CID 66622381
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039
(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
CID 158187041
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid?
The IUPAC name of (5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid (CID 66622947) is (5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid.
What is the SMILES notation for (5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid?
The canonical SMILES for (5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid is CN(C(=O)NCc1cccc(Cl)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of (5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid?
The InChIKey is LOIMZPMSNWBUBG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClFN4O5/c1-31(24(34)29-14-18-8-4-10-20(26)23(18)27)19(9-5-11-22(32)33)15-36-25(35)30-21-12-16-6-2-3-7-17(16)13-28-21/h2-4,6-8,10,12-13,19H,5,9,11,14-15H2,1H3,(H,29,34)(H,32,33)(H,28,30,35)/t19-/m0/s1.
What are the key properties of (5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid?
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid has a molecular weight of 516.96 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid is sourced from PubChem (CID 66622947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).