3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide

C40H66N12O6 — CID 168851417

About 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide

3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide (PubChem CID 168851417) has the molecular formula C40H66N12O6 and a molecular weight of 811.05 g/mol. Its IUPAC name is 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide
• PubChem CID: 168851417
• Molecular Formula: C40H66N12O6
• Molecular Weight: 811.05 g/mol
• Exact Mass: 810.52
• IUPAC Name: 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(C3CNC(C(N)=O)C(NC4CCCN(CC5CCN(C6CCC7C(=O)N([C@@H]8CCC(=O)NC8=O)C(=O)C7C6)CC5)CCNN4)C3)C2)C1=O
• InChI: InChI=1S/C40H66N12O6/c1-47-18-19-51(40(47)58)27-4-2-14-50(24-27)28-21-31(35(36(41)54)42-22-28)44-33-5-3-13-48(17-12-43-46-33)23-25-10-15-49(16-11-25)26-6-7-29-30(20-26)39(57)52(38(29)56)32-8-9-34(53)45-37(32)55/h25-33,35,42-44,46H,2-24H2,1H3,(H2,41,54)(H,45,53,55)/t26?,27-,28?,29?,30?,31?,32-,33?,35?/m1/s1
• InChIKey: BSFXMZYFEQNBHO-YTFYRDROSA-N
• XLogP: -1.82
• TPSA: 208.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.05
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

The IUPAC name of 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide (CID 168851417) is 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide.

What is the SMILES notation for 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

The canonical SMILES for 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide is CN1CCN([C@@H]2CCCN(C3CNC(C(N)=O)C(NC4CCCN(CC5CCN(C6CCC7C(=O)N([C@@H]8CCC(=O)NC8=O)C(=O)C7C6)CC5)CCNN4)C3)C2)C1=O.

What is the InChIKey of 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

The InChIKey is BSFXMZYFEQNBHO-YTFYRDROSA-N. The full InChI is InChI=1S/C40H66N12O6/c1-47-18-19-51(40(47)58)27-4-2-14-50(24-27)28-21-31(35(36(41)54)42-22-28)44-33-5-3-13-48(17-12-43-46-33)23-25-10-15-49(16-11-25)26-6-7-29-30(20-26)39(57)52(38(29)56)32-8-9-34(53)45-37(32)55/h25-33,35,42-44,46H,2-24H2,1H3,(H2,41,54)(H,45,53,55)/t26?,27-,28?,29?,30?,31?,32-,33?,35?/m1/s1.

What are the key properties of 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide has a molecular weight of 811.05 g/mol, XLogP of -1.82, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1,2,5-triazonan-9-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide is sourced from PubChem (CID 168851417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).