(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate

C31H34FN5O6 — CID 164938160

About (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate

(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate (PubChem CID 164938160) has the molecular formula C31H34FN5O6 and a molecular weight of 591.64 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
• PubChem CID: 164938160
• Molecular Formula: C31H34FN5O6
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.25
• IUPAC Name: (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
• SMILES: CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)OCOC(=O)OC(C)(C)C)cc2)[nH]1
• InChI: InChI=1S/C31H34FN5O6/c1-19(2)37-17-34-26(21-9-11-22(32)12-10-21)27(37)28-33-16-24(36-28)29(39)35-23-13-6-20(7-14-23)8-15-25(38)41-18-42-30(40)43-31(3,4)5/h6-7,9-14,16-17,19H,8,15,18H2,1-5H3,(H,33,36)(H,35,39)
• InChIKey: PJCFEPLVXKOBCC-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 137.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?

The IUPAC name of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate (CID 164938160) is (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate.

What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?

The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)OCOC(=O)OC(C)(C)C)cc2)[nH]1.

What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?

The InChIKey is PJCFEPLVXKOBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O6/c1-19(2)37-17-34-26(21-9-11-22(32)12-10-21)27(37)28-33-16-24(36-28)29(39)35-23-13-6-20(7-14-23)8-15-25(38)41-18-42-30(40)43-31(3,4)5/h6-7,9-14,16-17,19H,8,15,18H2,1-5H3,(H,33,36)(H,35,39).

What are the key properties of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?

(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate has a molecular weight of 591.64 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate is sourced from PubChem (CID 164938160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).