methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate

C37H38N8O8 — CID 153315814

About methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate

methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate (PubChem CID 153315814) has the molecular formula C37H38N8O8 and a molecular weight of 722.76 g/mol. Its IUPAC name is methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate
• PubChem CID: 153315814
• Molecular Formula: C37H38N8O8
• Molecular Weight: 722.76 g/mol
• Exact Mass: 722.28
• IUPAC Name: methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate
• SMILES: CCCN(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(OCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)nn2)cc1
• InChI: InChI=1S/C37H38N8O8/c1-4-18-43(20-23-8-10-24(11-9-23)36(50)52-3)37(51)39-25-12-14-27(15-13-25)53-22-44-21-26(40-41-44)19-38-29-7-5-6-28-32(29)35(49)45(33(28)47)30-16-17-31(46)42(2)34(30)48/h5-15,21,30,38H,4,16-20,22H2,1-3H3,(H,39,51)
• InChIKey: GPIMQMJPVPIRBY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 185.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.76
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate?

The IUPAC name of methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate (CID 153315814) is methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate is CCCN(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(OCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)nn2)cc1.

What is the InChIKey of methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate?

The InChIKey is GPIMQMJPVPIRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N8O8/c1-4-18-43(20-23-8-10-24(11-9-23)36(50)52-3)37(51)39-25-12-14-27(15-13-25)53-22-44-21-26(40-41-44)19-38-29-7-5-6-28-32(29)35(49)45(33(28)47)30-16-17-31(46)42(2)34(30)48/h5-15,21,30,38H,4,16-20,22H2,1-3H3,(H,39,51).

What are the key properties of methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate?

methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate has a molecular weight of 722.76 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate is sourced from PubChem (CID 153315814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).