[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

C32H38F6N2O6 — CID 154029973

About [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (PubChem CID 154029973) has the molecular formula C32H38F6N2O6 and a molecular weight of 660.65 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
• PubChem CID: 154029973
• Molecular Formula: C32H38F6N2O6
• Molecular Weight: 660.65 g/mol
• Exact Mass: 660.26
• IUPAC Name: [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
• SMILES: COc1ccc(-c2cc3ccc(OCC(C)(COC(=O)C(C)(CC(C)(C)N)C(C)(C)N)C(F)(F)F)cc3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H38F6N2O6/c1-27(2,39)15-30(6,28(3,4)40)26(42)45-17-29(5,32(36,37)38)16-44-20-9-8-18-12-22(25(41)46-24(18)14-20)21-11-10-19(43-7)13-23(21)31(33,34)35/h8-14H,15-17,39-40H2,1-7H3
• InChIKey: XLWMWWIECSMSIR-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.65
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The IUPAC name of [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (CID 154029973) is [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

What is the SMILES notation for [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The canonical SMILES for [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is COc1ccc(-c2cc3ccc(OCC(C)(COC(=O)C(C)(CC(C)(C)N)C(C)(C)N)C(F)(F)F)cc3oc2=O)c(C(F)(F)F)c1.

What is the InChIKey of [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The InChIKey is XLWMWWIECSMSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F6N2O6/c1-27(2,39)15-30(6,28(3,4)40)26(42)45-17-29(5,32(36,37)38)16-44-20-9-8-18-12-22(25(41)46-24(18)14-20)21-11-10-19(43-7)13-23(21)31(33,34)35/h8-14H,15-17,39-40H2,1-7H3.

What are the key properties of [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate has a molecular weight of 660.65 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is sourced from PubChem (CID 154029973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).