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

C40H52N4O9 — CID 143711551

About 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

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 (PubChem CID 143711551) has the molecular formula C40H52N4O9 and a molecular weight of 732.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143711551
• Molecular Formula: C40H52N4O9
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.37
• IUPAC Name: 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
• SMILES: CCO.Cc1ccc(NC(=O)OC[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2)cc1CN(C)C(=O)OC(C)(C)C.OC1CC1
• InChI: InChI=1S/C35H40N4O7.C3H6O.C2H6O/c1-21-7-13-27(17-26(21)19-39(6)34(44)46-35(3,4)5)38-33(43)45-20-22(2)23-8-10-25(11-9-23)30(32(41)42)37-28-14-12-24-15-16-36-31(40)29(24)18-28;4-3-1-2-3;1-2-3/h7-18,22,30,37H,19-20H2,1-6H3,(H,36,40)(H,38,43)(H,41,42);3-4H,1-2H2;3H,2H2,1H3/t22-,30?;;/m0../s1
• InChIKey: VPOOGOLRRSCSHB-ZFBWRHRJSA-N
• XLogP: 6.93
• TPSA: 190.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCO.Cc1ccc(NC(=O)OC[C@H](C)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2)cc1CN(C)C(=O)OC(C)(C)C.OC1CC1.

What is the InChIKey of 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?

The InChIKey is VPOOGOLRRSCSHB-ZFBWRHRJSA-N. The full InChI is InChI=1S/C35H40N4O7.C3H6O.C2H6O/c1-21-7-13-27(17-26(21)19-39(6)34(44)46-35(3,4)5)38-33(43)45-20-22(2)23-8-10-25(11-9-23)30(32(41)42)37-28-14-12-24-15-16-36-31(40)29(24)18-28;4-3-1-2-3;1-2-3/h7-18,22,30,37H,19-20H2,1-6H3,(H,36,40)(H,38,43)(H,41,42);3-4H,1-2H2;3H,2H2,1H3/t22-,30?;;/m0../s1.

What are the key properties of 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?

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 has a molecular weight of 732.88 g/mol, XLogP of 6.93, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 143711551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).