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-piperidin-1-ylpiperazine-2-carboxamide

C39H66N10O4 — CID 162453432

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-piperidin-1-ylpiperazine-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-piperidin-1-ylpiperazine-2-carboxamide (PubChem CID 162453432) has the molecular formula C39H66N10O4 and a molecular weight of 739.02 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-piperidin-1-ylpiperazine-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-piperidin-1-ylpiperazine-2-carboxamide
• PubChem CID: 162453432
• Molecular Formula: C39H66N10O4
• Molecular Weight: 739.02 g/mol
• Exact Mass: 738.53
• 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-piperidin-1-ylpiperazine-2-carboxamide
• SMILES: CN1C(=O)N([C@@H]2CCC(=O)NC2=O)C2CCC(N3CC[C@@H](CN4CCC(C5CCC(NC6NC(N7CCCCC7)CNC6C(N)=O)CC5)CC4)C3)CC21
• InChI: InChI=1S/C39H66N10O4/c1-45-32-21-29(9-10-30(32)49(39(45)53)31-11-12-34(50)44-38(31)52)48-20-13-25(24-48)23-46-18-14-27(15-19-46)26-5-7-28(8-6-26)42-37-35(36(40)51)41-22-33(43-37)47-16-3-2-4-17-47/h25-33,35,37,41-43H,2-24H2,1H3,(H2,40,51)(H,44,50,52)/t25-,26?,28?,29?,30?,31+,32?,33?,35?,37?/m0/s1
• InChIKey: KRDVHZPPILJVCM-YVOCWNPESA-N
• XLogP: 0.82
• TPSA: 158.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.02
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-piperidin-1-ylpiperazine-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-piperidin-1-ylpiperazine-2-carboxamide (CID 162453432) 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-piperidin-1-ylpiperazine-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-piperidin-1-ylpiperazine-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-piperidin-1-ylpiperazine-2-carboxamide is CN1C(=O)N([C@@H]2CCC(=O)NC2=O)C2CCC(N3CC[C@@H](CN4CCC(C5CCC(NC6NC(N7CCCCC7)CNC6C(N)=O)CC5)CC4)C3)CC21.

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-piperidin-1-ylpiperazine-2-carboxamide?

The InChIKey is KRDVHZPPILJVCM-YVOCWNPESA-N. The full InChI is InChI=1S/C39H66N10O4/c1-45-32-21-29(9-10-30(32)49(39(45)53)31-11-12-34(50)44-38(31)52)48-20-13-25(24-48)23-46-18-14-27(15-19-46)26-5-7-28(8-6-26)42-37-35(36(40)51)41-22-33(43-37)47-16-3-2-4-17-47/h25-33,35,37,41-43H,2-24H2,1H3,(H2,40,51)(H,44,50,52)/t25-,26?,28?,29?,30?,31+,32?,33?,35?,37?/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-piperidin-1-ylpiperazine-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-piperidin-1-ylpiperazine-2-carboxamide has a molecular weight of 739.02 g/mol, XLogP of 0.82, 9 rotatable bonds, 5 hydrogen bond donors, and 10 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-piperidin-1-ylpiperazine-2-carboxamide is sourced from PubChem (CID 162453432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).