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

C37H43FN8O10 — CID 54670011

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

[5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate (PubChem CID 54670011) has the molecular formula C37H43FN8O10 and a molecular weight of 778.79 g/mol. Its IUPAC name is [5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate
• PubChem CID: 54670011
• Molecular Formula: C37H43FN8O10
• Molecular Weight: 778.79 g/mol
• Exact Mass: 778.31
• IUPAC Name: [5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate
• SMILES: C=C(C)COC(=O)/N=C(\N)c1ccc(N[C@@H](c2nc(OCOC(=O)C(C)(C)COC)n(-c3ncccn3)n2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1
• InChI: InChI=1S/C37H43FN8O10/c1-22(2)19-54-36(49)43-31(39)24-9-11-25(12-10-24)42-30(27-17-26(51-7)18-28(29(27)38)53-16-15-52-23(3)47)32-44-35(46(45-32)34-40-13-8-14-41-34)56-21-55-33(48)37(4,5)20-50-6/h8-14,17-18,30,42H,1,15-16,19-21H2,2-7H3,(H2,39,43,49)/t30-/m1/s1
• InChIKey: BJTWQOOTWGRFCF-SSEXGKCCSA-N
• XLogP: 4.32
• TPSA: 222.72 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	778.79
LogP ≤ 5	4.32
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-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate?

The IUPAC name of [5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate (CID 54670011) is [5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate.

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

The canonical SMILES for [5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate is C=C(C)COC(=O)/N=C(\N)c1ccc(N[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-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate?

The InChIKey is BJTWQOOTWGRFCF-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H43FN8O10/c1-22(2)19-54-36(49)43-31(39)24-9-11-25(12-10-24)42-30(27-17-26(51-7)18-28(29(27)38)53-16-15-52-23(3)47)32-44-35(46(45-32)34-40-13-8-14-41-34)56-21-55-33(48)37(4,5)20-50-6/h8-14,17-18,30,42H,1,15-16,19-21H2,2-7H3,(H2,39,43,49)/t30-/m1/s1.

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

[5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate has a molecular weight of 778.79 g/mol, XLogP of 4.32, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate is sourced from PubChem (CID 54670011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).