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

C38H42F4N4O8 — CID 59315193

About 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

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 (PubChem CID 59315193) has the molecular formula C38H42F4N4O8 and a molecular weight of 758.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59315193
• Molecular Formula: C38H42F4N4O8
• Molecular Weight: 758.77 g/mol
• Exact Mass: 758.29
• IUPAC Name: 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
• SMILES: COC(=O)C(Nc1ccc2cc[nH]c(=O)c2c1)c1ccc([C@@H](C)COC(=O)Nc2ccc(OC(F)(F)C(F)F)c(CN(C)C(=O)OC(C)(C)C)c2)c(C)c1
• InChI: InChI=1S/C38H42F4N4O8/c1-21-16-24(31(33(48)51-7)44-27-10-8-23-14-15-43-32(47)29(23)18-27)9-12-28(21)22(2)20-52-35(49)45-26-11-13-30(53-38(41,42)34(39)40)25(17-26)19-46(6)36(50)54-37(3,4)5/h8-18,22,31,34,44H,19-20H2,1-7H3,(H,43,47)(H,45,49)/t22-,31?/m0/s1
• InChIKey: BUFHOIUVPIITMH-DEUJGTPJSA-N
• XLogP: 8.12
• TPSA: 148.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.77
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C(Nc1ccc2cc[nH]c(=O)c2c1)c1ccc([C@@H](C)COC(=O)Nc2ccc(OC(F)(F)C(F)F)c(CN(C)C(=O)OC(C)(C)C)c2)c(C)c1.

What is the InChIKey of 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?

The InChIKey is BUFHOIUVPIITMH-DEUJGTPJSA-N. The full InChI is InChI=1S/C38H42F4N4O8/c1-21-16-24(31(33(48)51-7)44-27-10-8-23-14-15-43-32(47)29(23)18-27)9-12-28(21)22(2)20-52-35(49)45-26-11-13-30(53-38(41,42)34(39)40)25(17-26)19-46(6)36(50)54-37(3,4)5/h8-18,22,31,34,44H,19-20H2,1-7H3,(H,43,47)(H,45,49)/t22-,31?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 758.77 g/mol, XLogP of 8.12, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59315193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).