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

C33H34N6O5 — CID 59315031

IUPAC2-[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
SMILESCNCc1cc(NC(=O)OC[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1-n1ccnc1
InChIInChI=1S/C33H34N6O5/c1-20-14-23(30(32(41)42)37-26-6-4-22-10-11-36-31(40)28(22)16-26)5-8-27(20)21(2)18-44-33(43)38-25-7-9-29(24(15-25)17-34-3)39-13-12-35-19-39/h4-16,19,21,30,34,37H,17-18H2,1-3H3,(H,36,40)(H,38,43)(H,41,42)/t21-,30?/m0/s1
InChIKeyNHWSMRNGKHFIOC-UHWFRNQFSA-N
MW594.67 g/mol
LogP5.33
Rot. Bonds11

About 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

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 (PubChem CID 59315031) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59315031
Molecular FormulaC33H34N6O5
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC Name2-[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
SMILESCNCc1cc(NC(=O)OC[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1-n1ccnc1
InChIInChI=1S/C33H34N6O5/c1-20-14-23(30(32(41)42)37-26-6-4-22-10-11-36-31(40)28(22)16-26)5-8-27(20)21(2)18-44-33(43)38-25-7-9-29(24(15-25)17-34-3)39-13-12-35-19-39/h4-16,19,21,30,34,37H,17-18H2,1-3H3,(H,36,40)(H,38,43)(H,41,42)/t21-,30?/m0/s1
InChIKeyNHWSMRNGKHFIOC-UHWFRNQFSA-N
XLogP5.33
TPSA150.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1cc(NC(=O)OC[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1-n1ccnc1.
What is the InChIKey of 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?
The InChIKey is NHWSMRNGKHFIOC-UHWFRNQFSA-N. The full InChI is InChI=1S/C33H34N6O5/c1-20-14-23(30(32(41)42)37-26-6-4-22-10-11-36-31(40)28(22)16-26)5-8-27(20)21(2)18-44-33(43)38-25-7-9-29(24(15-25)17-34-3)39-13-12-35-19-39/h4-16,19,21,30,34,37H,17-18H2,1-3H3,(H,36,40)(H,38,43)(H,41,42)/t21-,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 594.67 g/mol, XLogP of 5.33, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59315031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).