methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate

C27H27N3O7 — CID 168938662

About methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate

methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate (PubChem CID 168938662) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
• PubChem CID: 168938662
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1C#CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H27N3O7/c1-27(2,3)37-26(35)28-14-7-8-17-16-18(11-12-19(17)25(34)36-4)29-22(31)13-15-30-23(32)20-9-5-6-10-21(20)24(30)33/h5-6,9-12,16H,13-15H2,1-4H3,(H,28,35)(H,29,31)
• InChIKey: VVKUEQZCAPAASA-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?

The IUPAC name of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate (CID 168938662) is methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate.

What is the SMILES notation for methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?

The canonical SMILES for methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate is COC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1C#CCNC(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?

The InChIKey is VVKUEQZCAPAASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-27(2,3)37-26(35)28-14-7-8-17-16-18(11-12-19(17)25(34)36-4)29-22(31)13-15-30-23(32)20-9-5-6-10-21(20)24(30)33/h5-6,9-12,16H,13-15H2,1-4H3,(H,28,35)(H,29,31).

What are the key properties of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?

methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate has a molecular weight of 505.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate is sourced from PubChem (CID 168938662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).