4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide

C38H63N11O6S — CID 171431393

About 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide (PubChem CID 171431393) has the molecular formula C38H63N11O6S and a molecular weight of 802.06 g/mol. Its IUPAC name is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide
• PubChem CID: 171431393
• Molecular Formula: C38H63N11O6S
• Molecular Weight: 802.06 g/mol
• Exact Mass: 801.47
• IUPAC Name: 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide
• SMILES: CCS(=O)(=O)N1CC(CC#N)(N2CC(C3NC(NC4CCC(C(=O)NCCC(=O)NCC5CCC(C6CCC(=O)NC6=O)CC5)CC4)NC4NCCC43)CN2)C1
• InChI: InChI=1S/C38H63N11O6S/c1-2-56(54,55)48-22-38(23-48,15-16-39)49-21-27(20-43-49)33-30-13-17-40-34(30)47-37(46-33)44-28-9-7-26(8-10-28)35(52)41-18-14-31(50)42-19-24-3-5-25(6-4-24)29-11-12-32(51)45-36(29)53/h24-30,33-34,37,40,43-44,46-47H,2-15,17-23H2,1H3,(H,41,52)(H,42,50)(H,45,51,53)
• InChIKey: COIUPPNVYPJPKX-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 228.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.06
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	8
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 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide (CID 171431393) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide is CCS(=O)(=O)N1CC(CC#N)(N2CC(C3NC(NC4CCC(C(=O)NCCC(=O)NCC5CCC(C6CCC(=O)NC6=O)CC5)CC4)NC4NCCC43)CN2)C1.

What is the InChIKey of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide?

The InChIKey is COIUPPNVYPJPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63N11O6S/c1-2-56(54,55)48-22-38(23-48,15-16-39)49-21-27(20-43-49)33-30-13-17-40-34(30)47-37(46-33)44-28-9-7-26(8-10-28)35(52)41-18-14-31(50)42-19-24-3-5-25(6-4-24)29-11-12-32(51)45-36(29)53/h24-30,33-34,37,40,43-44,46-47H,2-15,17-23H2,1H3,(H,41,52)(H,42,50)(H,45,51,53).

What are the key properties of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide?

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide has a molecular weight of 802.06 g/mol, XLogP of -0.85, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazolidin-4-yl]-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[[4-(2,6-dioxopiperidin-3-yl)cyclohexyl]methylamino]-3-oxopropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 171431393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).