diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C33H40N2O9 — CID 58219466

About diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 58219466) has the molecular formula C33H40N2O9 and a molecular weight of 608.69 g/mol. Its IUPAC name is diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• PubChem CID: 58219466
• Molecular Formula: C33H40N2O9
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.27
• IUPAC Name: diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• SMILES: CCOC(=O)C(CC(=O)c1ccc(CCCCCN2C(=O)c3ccccc3C2=O)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C33H40N2O9/c1-6-42-29(39)33(30(40)43-7-2,34-31(41)44-32(3,4)5)21-26(36)23-18-16-22(17-19-23)13-9-8-12-20-35-27(37)24-14-10-11-15-25(24)28(35)38/h10-11,14-19H,6-9,12-13,20-21H2,1-5H3,(H,34,41)
• InChIKey: ZLTBSIIKORXXCT-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The IUPAC name of diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 58219466) is diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

What is the SMILES notation for diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The canonical SMILES for diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CC(=O)c1ccc(CCCCCN2C(=O)c3ccccc3C2=O)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The InChIKey is ZLTBSIIKORXXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O9/c1-6-42-29(39)33(30(40)43-7-2,34-31(41)44-32(3,4)5)21-26(36)23-18-16-22(17-19-23)13-9-8-12-20-35-27(37)24-14-10-11-15-25(24)28(35)38/h10-11,14-19H,6-9,12-13,20-21H2,1-5H3,(H,34,41).

What are the key properties of diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 608.69 g/mol, XLogP of 4.66, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 58219466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).