3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide

C42H72N12O5 — CID 168851412

About 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide

3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (PubChem CID 168851412) has the molecular formula C42H72N12O5 and a molecular weight of 825.12 g/mol. Its IUPAC name is 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide
• PubChem CID: 168851412
• Molecular Formula: C42H72N12O5
• Molecular Weight: 825.12 g/mol
• Exact Mass: 824.57
• IUPAC Name: 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]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(CC6CCN(C7CCC(C(=O)N[C@H]8CCC(=O)NC8=O)NC7)CC6)CC5)CC4)N3)C2)C1=O
• InChI: InChI=1S/C42H72N12O5/c1-50-21-22-54(42(50)59)32-3-2-16-53(26-32)35-24-45-37(38(43)56)39(48-35)46-30-6-4-28(5-7-30)29-14-17-51(18-15-29)25-27-12-19-52(20-13-27)31-8-9-33(44-23-31)40(57)47-34-10-11-36(55)49-41(34)58/h27-35,37,39,44-46,48H,2-26H2,1H3,(H2,43,56)(H,47,57)(H,49,55,58)/t28?,30?,31?,32-,33?,34+,35?,37?,39?/m1/s1
• InChIKey: HXWHNOSBYRRXCT-CGPDZBOJSA-N
• XLogP: -0.87
• TPSA: 199.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.12
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	7
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 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The IUPAC name of 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (CID 168851412) is 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide.

What is the SMILES notation for 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The canonical SMILES for 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]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(CC6CCN(C7CCC(C(=O)N[C@H]8CCC(=O)NC8=O)NC7)CC6)CC5)CC4)N3)C2)C1=O.

What is the InChIKey of 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

The InChIKey is HXWHNOSBYRRXCT-CGPDZBOJSA-N. The full InChI is InChI=1S/C42H72N12O5/c1-50-21-22-54(42(50)59)32-3-2-16-53(26-32)35-24-45-37(38(43)56)39(48-35)46-30-6-4-28(5-7-30)29-14-17-51(18-15-29)25-27-12-19-52(20-13-27)31-8-9-33(44-23-31)40(57)47-34-10-11-36(55)49-41(34)58/h27-35,37,39,44-46,48H,2-26H2,1H3,(H2,43,56)(H,47,57)(H,49,55,58)/t28?,30?,31?,32-,33?,34+,35?,37?,39?/m1/s1.

What are the key properties of 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide?

3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide has a molecular weight of 825.12 g/mol, XLogP of -0.87, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]piperidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 168851412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).