2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate

C35H41FN8O10 — CID 54670850

About 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate

2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate (PubChem CID 54670850) has the molecular formula C35H41FN8O10 and a molecular weight of 752.76 g/mol. Its IUPAC name is 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate
• PubChem CID: 54670850
• Molecular Formula: C35H41FN8O10
• Molecular Weight: 752.76 g/mol
• Exact Mass: 752.29
• IUPAC Name: 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate
• SMILES: COc1cc(OCCOC(C)=O)c(F)c([C@@H](Nc2ccc(/C(N)=N/C(=O)OCC(C)C)cc2)c2nc(OCOC(=O)OC(C)C)n(-c3ncccn3)n2)c1
• InChI: InChI=1S/C35H41FN8O10/c1-20(2)18-51-34(46)41-30(37)23-8-10-24(11-9-23)40-29(26-16-25(48-6)17-27(28(26)36)50-15-14-49-22(5)45)31-42-33(52-19-53-35(47)54-21(3)4)44(43-31)32-38-12-7-13-39-32/h7-13,16-17,20-21,29,40H,14-15,18-19H2,1-6H3,(H2,37,41,46)/t29-/m1/s1
• InChIKey: VDVLSOHHPVZHFE-GDLZYMKVSA-N
• XLogP: 4.74
• TPSA: 222.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.76
LogP ≤ 5	4.74
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 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate?

The IUPAC name of 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate (CID 54670850) is 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate.

What is the SMILES notation for 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate?

The canonical SMILES for 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate is COc1cc(OCCOC(C)=O)c(F)c([C@@H](Nc2ccc(/C(N)=N/C(=O)OCC(C)C)cc2)c2nc(OCOC(=O)OC(C)C)n(-c3ncccn3)n2)c1.

What is the InChIKey of 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate?

The InChIKey is VDVLSOHHPVZHFE-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H41FN8O10/c1-20(2)18-51-34(46)41-30(37)23-8-10-24(11-9-23)40-29(26-16-25(48-6)17-27(28(26)36)50-15-14-49-22(5)45)31-42-33(52-19-53-35(47)54-21(3)4)44(43-31)32-38-12-7-13-39-32/h7-13,16-17,20-21,29,40H,14-15,18-19H2,1-6H3,(H2,37,41,46)/t29-/m1/s1.

What are the key properties of 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate?

2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate has a molecular weight of 752.76 g/mol, XLogP of 4.74, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate is sourced from PubChem (CID 54670850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).