2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid

C31H31F3N4O6 — CID 59314997

IUPAC2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
SMILESCNCc1cc(NC(=O)OC[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1OC(F)(F)F
InChIInChI=1S/C31H31F3N4O6/c1-17-12-20(27(29(40)41)37-23-6-4-19-10-11-36-28(39)25(19)14-23)5-8-24(17)18(2)16-43-30(42)38-22-7-9-26(44-31(32,33)34)21(13-22)15-35-3/h4-14,18,27,35,37H,15-16H2,1-3H3,(H,36,39)(H,38,42)(H,40,41)/t18-,27?/m0/s1
InChIKeyVMCLNJDNTWQNIE-HSYKDVHTSA-N
MW612.61 g/mol
LogP6.04
Rot. Bonds11

About 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid

2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid (PubChem CID 59314997) has the molecular formula C31H31F3N4O6 and a molecular weight of 612.61 g/mol. Its IUPAC name is 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
PubChem CID59314997
Molecular FormulaC31H31F3N4O6
Molecular Weight612.61 g/mol
Exact Mass612.22
IUPAC Name2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
SMILESCNCc1cc(NC(=O)OC[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1OC(F)(F)F
InChIInChI=1S/C31H31F3N4O6/c1-17-12-20(27(29(40)41)37-23-6-4-19-10-11-36-28(39)25(19)14-23)5-8-24(17)18(2)16-43-30(42)38-22-7-9-26(44-31(32,33)34)21(13-22)15-35-3/h4-14,18,27,35,37H,15-16H2,1-3H3,(H,36,39)(H,38,42)(H,40,41)/t18-,27?/m0/s1
InChIKeyVMCLNJDNTWQNIE-HSYKDVHTSA-N
XLogP6.04
TPSA141.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 56.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid with MolForge

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Related Compounds

2-[4-[(2R)-1-[[4-imidazol-1-yl-3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315031
2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid
CID 153053832
methyl 2-[3-methyl-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315193
methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315581
cyclopropanol;ethanol;2-[4-[(2R)-1-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 143711551
2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate
CID 143711633
4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid
CID 143711529
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-[(2R)-1-[[3-fluoro-4-[(2S)-1-methoxypropan-2-yl]oxy-5-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]acetic acid
CID 118093096
cyclopropanol;2-[3,5-dimethyl-4-[2-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid;formaldehyde
CID 143711496
2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315046
2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315480
tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate
CID 59315042

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The IUPAC name of 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid (CID 59314997) is 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid is CNCc1cc(NC(=O)OC[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1OC(F)(F)F.
What is the InChIKey of 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The InChIKey is VMCLNJDNTWQNIE-HSYKDVHTSA-N. The full InChI is InChI=1S/C31H31F3N4O6/c1-17-12-20(27(29(40)41)37-23-6-4-19-10-11-36-28(39)25(19)14-23)5-8-24(17)18(2)16-43-30(42)38-22-7-9-26(44-31(32,33)34)21(13-22)15-35-3/h4-14,18,27,35,37H,15-16H2,1-3H3,(H,36,39)(H,38,42)(H,40,41)/t18-,27?/m0/s1.
What are the key properties of 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid has a molecular weight of 612.61 g/mol, XLogP of 6.04, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid is sourced from PubChem (CID 59314997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).