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

C43H72N12O5 — CID 162453437

About 3-[[4-[1-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (PubChem CID 162453437) has the molecular formula C43H72N12O5 and a molecular weight of 837.13 g/mol. Its IUPAC name is 3-[[4-[1-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide
• PubChem CID: 162453437
• Molecular Formula: C43H72N12O5
• Molecular Weight: 837.13 g/mol
• Exact Mass: 836.57
• IUPAC Name: 3-[[4-[1-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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(C[C@@H]6CCN(C7CCC8C(C7)N(C)C(=O)N8[C@@H]7CCC(=O)NC7=O)C6)CC5)CC4)N3)C2)C1=O
• InChI: InChI=1S/C43H72N12O5/c1-49-20-21-54(42(49)59)32-4-3-16-53(26-32)36-23-45-38(39(44)57)40(47-36)46-30-7-5-28(6-8-30)29-14-17-51(18-15-29)24-27-13-19-52(25-27)31-9-10-33-35(22-31)50(2)43(60)55(33)34-11-12-37(56)48-41(34)58/h27-36,38,40,45-47H,3-26H2,1-2H3,(H2,44,57)(H,48,56,58)/t27-,28?,30?,31?,32+,33?,34+,35?,36?,38?,40?/m0/s1
• InChIKey: WOIDILGBOUOITJ-LISMXPCQSA-N
• XLogP: 0.16
• TPSA: 182.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.13
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]cyclohexyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperazine-2-carboxamide (CID 162453437) is 3-[[4-[1-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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(C[C@@H]6CCN(C7CCC8C(C7)N(C)C(=O)N8[C@@H]7CCC(=O)NC7=O)C6)CC5)CC4)N3)C2)C1=O.

What is the InChIKey of 3-[[4-[1-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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 WOIDILGBOUOITJ-LISMXPCQSA-N. The full InChI is InChI=1S/C43H72N12O5/c1-49-20-21-54(42(49)59)32-4-3-16-53(26-32)36-23-45-38(39(44)57)40(47-36)46-30-7-5-28(6-8-30)29-14-17-51(18-15-29)24-27-13-19-52(25-27)31-9-10-33-35(22-31)50(2)43(60)55(33)34-11-12-37(56)48-41(34)58/h27-36,38,40,45-47H,3-26H2,1-2H3,(H2,44,57)(H,48,56,58)/t27-,28?,30?,31?,32+,33?,34+,35?,36?,38?,40?/m0/s1.

What are the key properties of 3-[[4-[1-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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 837.13 g/mol, XLogP of 0.16, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[[(3S)-1-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-yl]pyrrolidin-3-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 162453437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).