[(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate

C30H31N3O4 — CID 153036445

IUPAC[(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1ccccc1)[C@@H](COCc1ccccc1)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C30H31N3O4/c1-33(29(34)17-16-23-10-4-2-5-11-23)27(21-36-20-24-12-6-3-7-13-24)22-37-30(35)32-28-18-25-14-8-9-15-26(25)19-31-28/h2-15,18-19,27H,16-17,20-22H2,1H3,(H,31,32,35)/t27-/m0/s1
InChIKeyVEVKZCJSKFVDFL-MHZLTWQESA-N
MW497.60 g/mol
LogP5.46
Rot. Bonds11

About [(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate (PubChem CID 153036445) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is [(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate
PubChem CID153036445
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name[(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1ccccc1)[C@@H](COCc1ccccc1)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C30H31N3O4/c1-33(29(34)17-16-23-10-4-2-5-11-23)27(21-36-20-24-12-6-3-7-13-24)22-37-30(35)32-28-18-25-14-8-9-15-26(25)19-31-28/h2-15,18-19,27H,16-17,20-22H2,1H3,(H,31,32,35)/t27-/m0/s1
InChIKeyVEVKZCJSKFVDFL-MHZLTWQESA-N
XLogP5.46
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane
CID 158940402
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
CID 159087384
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567
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)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate
CID 149210178
[(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]-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methyl (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoate
CID 162184968
tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane
CID 158643677

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate (CID 153036445) is [(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)CCc1ccccc1)[C@@H](COCc1ccccc1)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is VEVKZCJSKFVDFL-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31N3O4/c1-33(29(34)17-16-23-10-4-2-5-11-23)27(21-36-20-24-12-6-3-7-13-24)22-37-30(35)32-28-18-25-14-8-9-15-26(25)19-31-28/h2-15,18-19,27H,16-17,20-22H2,1H3,(H,31,32,35)/t27-/m0/s1.
What are the key properties of [(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate?
[(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 497.60 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 153036445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).