[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate

C30H35ClFN5O5 — CID 147746514

IUPAC[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN[C@H](CO)C1)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C30H35ClFN5O5/c1-36(27(39)11-9-20-7-4-8-25(32)29(20)31)24(10-12-28(40)37-14-13-33-23(17-37)18-38)19-42-30(41)35-26-15-21-5-2-3-6-22(21)16-34-26/h2-8,15-16,23-24,33,38H,9-14,17-19H2,1H3,(H,34,35,41)/t23-,24-/m0/s1
InChIKeyHBJLUPIJCKILNK-ZEQRLZLVSA-N
MW600.09 g/mol
LogP3.61
Rot. Bonds11

About [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 147746514) has the molecular formula C30H35ClFN5O5 and a molecular weight of 600.09 g/mol. Its IUPAC name is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
PubChem CID147746514
Molecular FormulaC30H35ClFN5O5
Molecular Weight600.09 g/mol
Exact Mass599.23
IUPAC Name[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN[C@H](CO)C1)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C30H35ClFN5O5/c1-36(27(39)11-9-20-7-4-8-25(32)29(20)31)24(10-12-28(40)37-14-13-33-23(17-37)18-38)19-42-30(41)35-26-15-21-5-2-3-6-22(21)16-34-26/h2-8,15-16,23-24,33,38H,9-14,17-19H2,1H3,(H,34,35,41)/t23-,24-/m0/s1
InChIKeyHBJLUPIJCKILNK-ZEQRLZLVSA-N
XLogP3.61
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.09
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147396684
CID 159286031
CID 159286031
[(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-[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
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate
CID 153051292
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[4-(3,3-dimethylbutanoyl)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 67890413
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
CID 160796582
CID 160796582

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate (CID 147746514) is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN[C@H](CO)C1)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is HBJLUPIJCKILNK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H35ClFN5O5/c1-36(27(39)11-9-20-7-4-8-25(32)29(20)31)24(10-12-28(40)37-14-13-33-23(17-37)18-38)19-42-30(41)35-26-15-21-5-2-3-6-22(21)16-34-26/h2-8,15-16,23-24,33,38H,9-14,17-19H2,1H3,(H,34,35,41)/t23-,24-/m0/s1.
What are the key properties of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 600.09 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 147746514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).