2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid

C36H40N6O5 — CID 59315115

IUPAC2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
SMILESCNCc1cc(NC(=O)N(C)C[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1-c1c(C)noc1C
InChIInChI=1S/C36H40N6O5/c1-20-15-25(33(35(44)45)39-28-9-7-24-13-14-38-34(43)31(24)17-28)8-11-29(20)21(2)19-42(6)36(46)40-27-10-12-30(26(16-27)18-37-5)32-22(3)41-47-23(32)4/h7-17,21,33,37,39H,18-19H2,1-6H3,(H,38,43)(H,40,46)(H,44,45)/t21-,33?/m0/s1
InChIKeyBPGMRCMTVGGUSE-KEDGCLKXSA-N
MW636.75 g/mol
LogP6.33
Rot. Bonds11

About 2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid

2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid (PubChem CID 59315115) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
PubChem CID59315115
Molecular FormulaC36H40N6O5
Molecular Weight636.75 g/mol
Exact Mass636.31
IUPAC Name2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
SMILESCNCc1cc(NC(=O)N(C)C[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1-c1c(C)noc1C
InChIInChI=1S/C36H40N6O5/c1-20-15-25(33(35(44)45)39-28-9-7-24-13-14-38-34(43)31(24)17-28)8-11-29(20)21(2)19-42(6)36(46)40-27-10-12-30(26(16-27)18-37-5)32-22(3)41-47-23(32)4/h7-17,21,33,37,39H,18-19H2,1-6H3,(H,38,43)(H,40,46)(H,44,45)/t21-,33?/m0/s1
InChIKeyBPGMRCMTVGGUSE-KEDGCLKXSA-N
XLogP6.33
TPSA152.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]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-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The IUPAC name of 2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid (CID 59315115) is 2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]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-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The canonical SMILES for 2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid is CNCc1cc(NC(=O)N(C)C[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1-c1c(C)noc1C.
What is the InChIKey of 2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The InChIKey is BPGMRCMTVGGUSE-KEDGCLKXSA-N. The full InChI is InChI=1S/C36H40N6O5/c1-20-15-25(33(35(44)45)39-28-9-7-24-13-14-38-34(43)31(24)17-28)8-11-29(20)21(2)19-42(6)36(46)40-27-10-12-30(26(16-27)18-37-5)32-22(3)41-47-23(32)4/h7-17,21,33,37,39H,18-19H2,1-6H3,(H,38,43)(H,40,46)(H,44,45)/t21-,33?/m0/s1.
What are the key properties of 2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid has a molecular weight of 636.75 g/mol, XLogP of 6.33, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylaminomethyl)phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid is sourced from PubChem (CID 59315115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).