tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate

C38H49N11O8 — CID 155469824

About tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 155469824) has the molecular formula C38H49N11O8 and a molecular weight of 787.88 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155469824
• Molecular Formula: C38H49N11O8
• Molecular Weight: 787.88 g/mol
• Exact Mass: 787.38
• IUPAC Name: tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(C(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3cn(C4CCN(C(=O)OC(C)(C)C)CC4)nn3)nn2)CC1
• InChI: InChI=1S/C38H49N11O8/c1-37(2,3)56-35(54)45-16-12-22(13-17-45)47-20-26(41-43-47)31(27-21-48(44-42-27)23-14-18-46(19-15-23)36(55)57-38(4,5)6)39-25-9-7-8-24-30(25)34(53)49(33(24)52)28-10-11-29(50)40-32(28)51/h7-9,20-23,28,31,39H,10-19H2,1-6H3,(H,40,50,51)
• InChIKey: TYQQDAAWQRLWKJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 216.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.88
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate (CID 155469824) is tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3cn(C4CCN(C(=O)OC(C)(C)C)CC4)nn3)nn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

The InChIKey is TYQQDAAWQRLWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N11O8/c1-37(2,3)56-35(54)45-16-12-22(13-17-45)47-20-26(41-43-47)31(27-21-48(44-42-27)23-14-18-46(19-15-23)36(55)57-38(4,5)6)39-25-9-7-8-24-30(25)34(53)49(33(24)52)28-10-11-29(50)40-32(28)51/h7-9,20-23,28,31,39H,10-19H2,1-6H3,(H,40,50,51).

What are the key properties of tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 787.88 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]methyl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155469824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).