[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate

C34H32F4N2O10 — CID 59879399

About [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate

[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 59879399) has the molecular formula C34H32F4N2O10 and a molecular weight of 704.63 g/mol. Its IUPAC name is [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate
• PubChem CID: 59879399
• Molecular Formula: C34H32F4N2O10
• Molecular Weight: 704.63 g/mol
• Exact Mass: 704.20
• IUPAC Name: [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate
• SMILES: COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1ccc(F)cc1C(F)(F)F
• InChI: InChI=1S/C34H32F4N2O10/c1-17(2)30(42)49-27-18(3)48-33(45)24(16-47-31(43)22(27)14-19-8-6-5-7-9-19)40-29(41)26-28(25(46-4)12-13-39-26)50-32(44)21-11-10-20(35)15-23(21)34(36,37)38/h5-13,15,17-18,22,24,27H,14,16H2,1-4H3,(H,40,41)/t18-,22+,24?,27?/m0/s1
• InChIKey: PVBQTKGQHCJZOZ-CLJYXVFHSA-N
• XLogP: 4.48
• TPSA: 156.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate?

The IUPAC name of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate (CID 59879399) is [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate.

What is the SMILES notation for [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate?

The canonical SMILES for [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate is COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1ccc(F)cc1C(F)(F)F.

What is the InChIKey of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate?

The InChIKey is PVBQTKGQHCJZOZ-CLJYXVFHSA-N. The full InChI is InChI=1S/C34H32F4N2O10/c1-17(2)30(42)49-27-18(3)48-33(45)24(16-47-31(43)22(27)14-19-8-6-5-7-9-19)40-29(41)26-28(25(46-4)12-13-39-26)50-32(44)21-11-10-20(35)15-23(21)34(36,37)38/h5-13,15,17-18,22,24,27H,14,16H2,1-4H3,(H,40,41)/t18-,22+,24?,27?/m0/s1.

What are the key properties of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate?

[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 704.63 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 59879399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).