2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate

C34H38F2N8O10 — CID 54670755

About 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate

2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate (PubChem CID 54670755) has the molecular formula C34H38F2N8O10 and a molecular weight of 756.72 g/mol. Its IUPAC name is 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate
• PubChem CID: 54670755
• Molecular Formula: C34H38F2N8O10
• Molecular Weight: 756.72 g/mol
• Exact Mass: 756.27
• IUPAC Name: 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate
• SMILES: CCOC(=O)/N=C(\N)c1ccc(N[C@@H](c2nc(OCOC(=O)OC(C)(C)CF)n(-c3ncccn3)n2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1
• InChI: InChI=1S/C34H38F2N8O10/c1-6-49-32(46)41-28(37)21-8-10-22(11-9-21)40-27(24-16-23(48-5)17-25(26(24)36)51-15-14-50-20(2)45)29-42-31(44(43-29)30-38-12-7-13-39-30)52-19-53-33(47)54-34(3,4)18-35/h7-13,16-17,27,40H,6,14-15,18-19H2,1-5H3,(H2,37,41,46)/t27-/m1/s1
• InChIKey: PBXYTURUIFQPAX-HHHXNRCGSA-N
• XLogP: 4.45
• 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	756.72
LogP ≤ 5	4.45
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-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate?

The IUPAC name of 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate (CID 54670755) is 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate.

What is the SMILES notation for 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate?

The canonical SMILES for 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate is CCOC(=O)/N=C(\N)c1ccc(N[C@@H](c2nc(OCOC(=O)OC(C)(C)CF)n(-c3ncccn3)n2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1.

What is the InChIKey of 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate?

The InChIKey is PBXYTURUIFQPAX-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H38F2N8O10/c1-6-49-32(46)41-28(37)21-8-10-22(11-9-21)40-27(24-16-23(48-5)17-25(26(24)36)51-15-14-50-20(2)45)29-42-31(44(43-29)30-38-12-7-13-39-30)52-19-53-33(47)54-34(3,4)18-35/h7-13,16-17,27,40H,6,14-15,18-19H2,1-5H3,(H2,37,41,46)/t27-/m1/s1.

What are the key properties of 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate?

2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate has a molecular weight of 756.72 g/mol, XLogP of 4.45, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate is sourced from PubChem (CID 54670755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).