[2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

C35H39F3N2O8 — CID 118653382

About [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

[2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 118653382) has the molecular formula C35H39F3N2O8 and a molecular weight of 672.70 g/mol. Its IUPAC name is [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
• PubChem CID: 118653382
• Molecular Formula: C35H39F3N2O8
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.27
• IUPAC Name: [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
• InChI: InChI=1S/C35H39F3N2O8/c1-21(2)33(42)47-20-46-31-29(44-4)14-15-39-30(31)32(41)40-28-19-45-18-25(16-24-10-12-26(13-11-24)35(36,37)38)27(22(3)48-34(28)43)17-23-8-6-5-7-9-23/h5-15,21-22,25,27-28H,16-20H2,1-4H3,(H,40,41)/t22-,25-,27-,28-/m0/s1
• InChIKey: UCZFHDJGTXLFNM-DVHLBBAASA-N
• XLogP: 5.42
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.70
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
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-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The IUPAC name of [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 118653382) is [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1OCOC(=O)C(C)C.

What is the InChIKey of [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The InChIKey is UCZFHDJGTXLFNM-DVHLBBAASA-N. The full InChI is InChI=1S/C35H39F3N2O8/c1-21(2)33(42)47-20-46-31-29(44-4)14-15-39-30(31)32(41)40-28-19-45-18-25(16-24-10-12-26(13-11-24)35(36,37)38)27(22(3)48-34(28)43)17-23-8-6-5-7-9-23/h5-15,21-22,25,27-28H,16-20H2,1-4H3,(H,40,41)/t22-,25-,27-,28-/m0/s1.

What are the key properties of [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

[2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 672.70 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 118653382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).