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

C42H68N12O6 — CID 162453435

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

3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (PubChem CID 162453435) has the molecular formula C42H68N12O6 and a molecular weight of 837.08 g/mol. Its IUPAC name is 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide
• PubChem CID: 162453435
• Molecular Formula: C42H68N12O6
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.54
• IUPAC Name: 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(C3CNC(C(N)=O)C(NC4CCC(C5CCN(C[C@H]6CCN(C7CCC8C(=O)N([C@@H]9CCC(=O)NC9=O)C(=O)C8C7)C6)CC5)NC4)N3)C2)C1=O
• InChI: InChI=1S/C42H68N12O6/c1-49-17-18-53(42(49)60)29-3-2-13-52(24-29)34-21-45-36(37(43)56)38(47-34)46-27-4-7-32(44-20-27)26-11-14-50(15-12-26)22-25-10-16-51(23-25)28-5-6-30-31(19-28)41(59)54(40(30)58)33-8-9-35(55)48-39(33)57/h25-34,36,38,44-47H,2-24H2,1H3,(H2,43,56)(H,48,55,57)/t25-,27?,28?,29-,30?,31?,32?,33-,34?,36?,38?/m1/s1
• InChIKey: CXPYMWUTLYVMQY-MVZUMNKSSA-N
• XLogP: -1.78
• TPSA: 208.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	-1.78
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-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The IUPAC name of 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (CID 162453435) is 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

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

The canonical SMILES for 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide is CN1CCN([C@@H]2CCCN(C3CNC(C(N)=O)C(NC4CCC(C5CCN(C[C@H]6CCN(C7CCC8C(=O)N([C@@H]9CCC(=O)NC9=O)C(=O)C8C7)C6)CC5)NC4)N3)C2)C1=O.

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

The InChIKey is CXPYMWUTLYVMQY-MVZUMNKSSA-N. The full InChI is InChI=1S/C42H68N12O6/c1-49-17-18-53(42(49)60)29-3-2-13-52(24-29)34-21-45-36(37(43)56)38(47-34)46-27-4-7-32(44-20-27)26-11-14-50(15-12-26)22-25-10-16-51(23-25)28-5-6-30-31(19-28)41(59)54(40(30)58)33-8-9-35(55)48-39(33)57/h25-34,36,38,44-47H,2-24H2,1H3,(H2,43,56)(H,48,55,57)/t25-,27?,28?,29-,30?,31?,32?,33-,34?,36?,38?/m1/s1.

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

3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide has a molecular weight of 837.08 g/mol, XLogP of -1.78, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 162453435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).