[(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

C51H54Cl2F2N6O9 — CID 162184968

IUPAC[(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
SMILESCN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCO)COC(=O)Nc1cc2ccccc2cn1.COC(=O)CC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)CCc1cccc(F)c1Cl
InChIInChI=1S/C26H27ClFN3O5.C25H27ClFN3O4/c1-31(23(32)12-10-17-8-5-9-21(28)25(17)27)20(11-13-24(33)35-2)16-36-26(34)30-22-14-18-6-3-4-7-19(18)15-29-22;1-30(23(32)12-11-17-8-4-10-21(27)24(17)26)20(9-5-13-31)16-34-25(33)29-22-14-18-6-2-3-7-19(18)15-28-22/h3-9,14-15,20H,10-13,16H2,1-2H3,(H,29,30,34);2-4,6-8,10,14-15,20,31H,5,9,11-13,16H2,1H3,(H,28,29,33)/t2*20-/m00/s1
InChIKeyZPNQLOYNIBJVPC-UHUPAWRPSA-N
MW1003.93 g/mol
LogP9.80
Rot. Bonds20

About [(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

[(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 (PubChem CID 162184968) has the molecular formula C51H54Cl2F2N6O9 and a molecular weight of 1003.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162184968
Molecular FormulaC51H54Cl2F2N6O9
Molecular Weight1003.93 g/mol
Exact Mass1002.33
IUPAC Name[(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
SMILESCN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCO)COC(=O)Nc1cc2ccccc2cn1.COC(=O)CC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)CCc1cccc(F)c1Cl
InChIInChI=1S/C26H27ClFN3O5.C25H27ClFN3O4/c1-31(23(32)12-10-17-8-5-9-21(28)25(17)27)20(11-13-24(33)35-2)16-36-26(34)30-22-14-18-6-3-4-7-19(18)15-29-22;1-30(23(32)12-11-17-8-4-10-21(27)24(17)26)20(9-5-13-31)16-34-25(33)29-22-14-18-6-2-3-7-19(18)15-28-22/h3-9,14-15,20H,10-13,16H2,1-2H3,(H,29,30,34);2-4,6-8,10,14-15,20,31H,5,9,11-13,16H2,1H3,(H,28,29,33)/t2*20-/m00/s1
InChIKeyZPNQLOYNIBJVPC-UHUPAWRPSA-N
XLogP9.80
TPSA189.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.93
LogP ≤ 59.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121
[(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]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147396684
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-4,4-difluoro-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methane
CID 161271539
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
[(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-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
CID 158187041
[(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-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147746514
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 161411236

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCO)COC(=O)Nc1cc2ccccc2cn1.COC(=O)CC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)CCc1cccc(F)c1Cl.
What is the InChIKey of [(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?
The InChIKey is ZPNQLOYNIBJVPC-UHUPAWRPSA-N. The full InChI is InChI=1S/C26H27ClFN3O5.C25H27ClFN3O4/c1-31(23(32)12-10-17-8-5-9-21(28)25(17)27)20(11-13-24(33)35-2)16-36-26(34)30-22-14-18-6-3-4-7-19(18)15-29-22;1-30(23(32)12-11-17-8-4-10-21(27)24(17)26)20(9-5-13-31)16-34-25(33)29-22-14-18-6-2-3-7-19(18)15-28-22/h3-9,14-15,20H,10-13,16H2,1-2H3,(H,29,30,34);2-4,6-8,10,14-15,20,31H,5,9,11-13,16H2,1H3,(H,28,29,33)/t2*20-/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1003.93 g/mol, XLogP of 9.80, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162184968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).