acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate

C33H38FN7O10 — CID 159271744

About acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate

acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate (PubChem CID 159271744) has the molecular formula C33H38FN7O10 and a molecular weight of 711.70 g/mol. Its IUPAC name is acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate.

Molecular Properties

• Compound Name: acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate
• PubChem CID: 159271744
• Molecular Formula: C33H38FN7O10
• Molecular Weight: 711.70 g/mol
• Exact Mass: 711.27
• IUPAC Name: acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(C[C@@H](c2nc(OCOC(=O)OC(C)C)n(-c3ncccn3)n2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1
• InChI: InChI=1S/C31H34FN7O8.C2H4O2/c1-18(2)47-31(41)46-17-45-30-37-28(38-39(30)29-35-10-5-11-36-29)24(14-20-6-8-21(9-7-20)27(33)34)23-15-22(42-4)16-25(26(23)32)44-13-12-43-19(3)40;1-2(3)4/h5-11,15-16,18,24H,12-14,17H2,1-4H3,(H3,33,34);1H3,(H,3,4)/t24-;/m1./s1
• InChIKey: PSOZAAJPEUXVRQ-GJFSDDNBSA-N
• XLogP: 3.79
• TPSA: 233.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.70
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate?

The IUPAC name of acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate (CID 159271744) is acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate.

What is the SMILES notation for acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate?

The canonical SMILES for acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate is CC(=O)O.[H]/N=C(\N)c1ccc(C[C@@H](c2nc(OCOC(=O)OC(C)C)n(-c3ncccn3)n2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1.

What is the InChIKey of acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate?

The InChIKey is PSOZAAJPEUXVRQ-GJFSDDNBSA-N. The full InChI is InChI=1S/C31H34FN7O8.C2H4O2/c1-18(2)47-31(41)46-17-45-30-37-28(38-39(30)29-35-10-5-11-36-29)24(14-20-6-8-21(9-7-20)27(33)34)23-15-22(42-4)16-25(26(23)32)44-13-12-43-19(3)40;1-2(3)4/h5-11,15-16,18,24H,12-14,17H2,1-4H3,(H3,33,34);1H3,(H,3,4)/t24-;/m1./s1.

What are the key properties of acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate?

acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate has a molecular weight of 711.70 g/mol, XLogP of 3.79, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[3-[(1R)-2-(4-carbamimidoylphenyl)-1-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate is sourced from PubChem (CID 159271744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).