[5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate

C38H44FN7O10 — CID 158122406

About [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate

[5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate (PubChem CID 158122406) has the molecular formula C38H44FN7O10 and a molecular weight of 777.81 g/mol. Its IUPAC name is [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate
• PubChem CID: 158122406
• Molecular Formula: C38H44FN7O10
• Molecular Weight: 777.81 g/mol
• Exact Mass: 777.31
• IUPAC Name: [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate
• SMILES: [H]/N=C(\NC(=O)OCC(=C)C)c1ccc(C[C@@H](c2nc(OCOC(=O)C(C)(C)COC)n(-c3ncccn3)n2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1
• InChI: InChI=1S/C38H44FN7O10/c1-23(2)20-54-37(49)43-32(40)26-11-9-25(10-12-26)17-29(28-18-27(51-7)19-30(31(28)39)53-16-15-52-24(3)47)33-44-36(46(45-33)35-41-13-8-14-42-35)56-22-55-34(48)38(4,5)21-50-6/h8-14,18-19,29H,1,15-17,20-22H2,2-7H3,(H2,40,43,49)/t29-/m1/s1
• InChIKey: FRTMLKWDDWULKP-GDLZYMKVSA-N
• XLogP: 4.70
• TPSA: 208.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.81
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate?

The IUPAC name of [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate (CID 158122406) is [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate.

What is the SMILES notation for [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate?

The canonical SMILES for [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate is [H]/N=C(\NC(=O)OCC(=C)C)c1ccc(C[C@@H](c2nc(OCOC(=O)C(C)(C)COC)n(-c3ncccn3)n2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1.

What is the InChIKey of [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate?

The InChIKey is FRTMLKWDDWULKP-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H44FN7O10/c1-23(2)20-54-37(49)43-32(40)26-11-9-25(10-12-26)17-29(28-18-27(51-7)19-30(31(28)39)53-16-15-52-24(3)47)33-44-36(46(45-33)35-41-13-8-14-42-35)56-22-55-34(48)38(4,5)21-50-6/h8-14,18-19,29H,1,15-17,20-22H2,2-7H3,(H2,40,43,49)/t29-/m1/s1.

What are the key properties of [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate?

[5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate has a molecular weight of 777.81 g/mol, XLogP of 4.70, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-2-[4-[N-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]phenyl]ethyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate is sourced from PubChem (CID 158122406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).