[5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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

C38H44FN7O9 — CID 159672750

IUPAC[5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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(C)cc(OCCOC(C)=O)c2F)cc1
InChIInChI=1S/C38H44FN7O9/c1-23(2)20-53-37(49)43-32(40)27-11-9-26(10-12-27)19-29(28-17-24(3)18-30(31(28)39)52-16-15-51-25(4)47)33-44-36(46(45-33)35-41-13-8-14-42-35)55-22-54-34(48)38(5,6)21-50-7/h8-14,17-18,29H,1,15-16,19-22H2,2-7H3,(H2,40,43,49)/t29-/m1/s1
InChIKeyMUEYQNQNYIVRLN-GDLZYMKVSA-N
MW761.81 g/mol
LogP5.00
Rot. Bonds18

About [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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-methylphenyl]-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 159672750) has the molecular formula C38H44FN7O9 and a molecular weight of 761.81 g/mol. Its IUPAC name is [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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-methylphenyl]-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 CID159672750
Molecular FormulaC38H44FN7O9
Molecular Weight761.81 g/mol
Exact Mass761.32
IUPAC Name[5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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(C)cc(OCCOC(C)=O)c2F)cc1
InChIInChI=1S/C38H44FN7O9/c1-23(2)20-53-37(49)43-32(40)27-11-9-26(10-12-27)19-29(28-17-24(3)18-30(31(28)39)52-16-15-51-25(4)47)33-44-36(46(45-33)35-41-13-8-14-42-35)55-22-54-34(48)38(5,6)21-50-7/h8-14,17-18,29H,1,15-16,19-22H2,2-7H3,(H2,40,43,49)/t29-/m1/s1
InChIKeyMUEYQNQNYIVRLN-GDLZYMKVSA-N
XLogP5.00
TPSA198.96 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.81
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

Analyze [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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-methylphenyl]-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 159672750) is [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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-methylphenyl]-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-methylphenyl]-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(C)cc(OCCOC(C)=O)c2F)cc1.
What is the InChIKey of [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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 MUEYQNQNYIVRLN-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H44FN7O9/c1-23(2)20-53-37(49)43-32(40)27-11-9-26(10-12-27)19-29(28-17-24(3)18-30(31(28)39)52-16-15-51-25(4)47)33-44-36(46(45-33)35-41-13-8-14-42-35)55-22-54-34(48)38(5,6)21-50-7/h8-14,17-18,29H,1,15-16,19-22H2,2-7H3,(H2,40,43,49)/t29-/m1/s1.
What are the key properties of [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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-methylphenyl]-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 761.81 g/mol, XLogP of 5.00, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R)-1-[3-(2-acetyloxyethoxy)-2-fluoro-5-methylphenyl]-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 159672750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).