ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate

C32H38F4N2O6 — CID 123741348

About ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate

ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate (PubChem CID 123741348) has the molecular formula C32H38F4N2O6 and a molecular weight of 622.66 g/mol. Its IUPAC name is ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate.

Molecular Properties

• Compound Name: ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate
• PubChem CID: 123741348
• Molecular Formula: C32H38F4N2O6
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.27
• IUPAC Name: ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate
• SMILES: CCOC(=O)C(CCC(F)F)(CCC(F)F)c1ccc(NCC(=O)OC(C)(C)C)c(C(=O)C(=O)N2Cc3ccccc3C2)c1
• InChI: InChI=1S/C32H38F4N2O6/c1-5-43-30(42)32(14-12-25(33)34,15-13-26(35)36)22-10-11-24(37-17-27(39)44-31(2,3)4)23(16-22)28(40)29(41)38-18-20-8-6-7-9-21(20)19-38/h6-11,16,25-26,37H,5,12-15,17-19H2,1-4H3
• InChIKey: VFYQBFDHKHJFND-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate?

The IUPAC name of ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate (CID 123741348) is ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate.

What is the SMILES notation for ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate?

The canonical SMILES for ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate is CCOC(=O)C(CCC(F)F)(CCC(F)F)c1ccc(NCC(=O)OC(C)(C)C)c(C(=O)C(=O)N2Cc3ccccc3C2)c1.

What is the InChIKey of ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate?

The InChIKey is VFYQBFDHKHJFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F4N2O6/c1-5-43-30(42)32(14-12-25(33)34,15-13-26(35)36)22-10-11-24(37-17-27(39)44-31(2,3)4)23(16-22)28(40)29(41)38-18-20-8-6-7-9-21(20)19-38/h6-11,16,25-26,37H,5,12-15,17-19H2,1-4H3.

What are the key properties of ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate?

ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate has a molecular weight of 622.66 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate is sourced from PubChem (CID 123741348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).