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

C44H56FN5O10 — CID 118093096

About 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

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 (PubChem CID 118093096) has the molecular formula C44H56FN5O10 and a molecular weight of 833.95 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118093096
• Molecular Formula: C44H56FN5O10
• Molecular Weight: 833.95 g/mol
• Exact Mass: 833.40
• IUPAC Name: 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
• SMILES: CNCc1cc(NC(=O)OC[C@H](C)c2ccc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc4c3)C(=O)O)cc2C)cc(F)c1O[C@@H](C)COC
• InChI: InChI=1S/C44H56FN5O10/c1-25-18-29(12-14-33(25)26(2)23-57-40(53)49-32-20-30(22-46-10)37(35(45)21-32)58-27(3)24-56-11)36(39(51)52)48-31-13-15-34-28(19-31)16-17-47-38(34)50(41(54)59-43(4,5)6)42(55)60-44(7,8)9/h12-21,26-27,36,46,48H,22-24H2,1-11H3,(H,49,53)(H,51,52)/t26-,27-,36?/m0/s1
• InChIKey: VMUITWWCLWANDK-NSLGUBTKSA-N
• XLogP: 9.08
• TPSA: 186.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.95
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNCc1cc(NC(=O)OC[C@H](C)c2ccc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc4c3)C(=O)O)cc2C)cc(F)c1O[C@@H](C)COC.

What is the InChIKey of 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?

The InChIKey is VMUITWWCLWANDK-NSLGUBTKSA-N. The full InChI is InChI=1S/C44H56FN5O10/c1-25-18-29(12-14-33(25)26(2)23-57-40(53)49-32-20-30(22-46-10)37(35(45)21-32)58-27(3)24-56-11)36(39(51)52)48-31-13-15-34-28(19-31)16-17-47-38(34)50(41(54)59-43(4,5)6)42(55)60-44(7,8)9/h12-21,26-27,36,46,48H,22-24H2,1-11H3,(H,49,53)(H,51,52)/t26-,27-,36?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 833.95 g/mol, XLogP of 9.08, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118093096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).