tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate

C32H48N6O6 — CID 170953194

About tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate (PubChem CID 170953194) has the molecular formula C32H48N6O6 and a molecular weight of 612.77 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate
• PubChem CID: 170953194
• Molecular Formula: C32H48N6O6
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.36
• IUPAC Name: tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate
• SMILES: C[C@H](COC1CCC(CN2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H48N6O6/c1-21(33-30(41)44-32(2,3)4)20-43-23-11-9-22(10-12-23)19-36-15-17-37(18-16-36)24-7-6-8-25-28(24)35(5)31(42)38(25)26-13-14-27(39)34-29(26)40/h6-8,21-23,26H,9-20H2,1-5H3,(H,33,41)(H,34,39,40)/t21-,22?,23?,26?/m1/s1
• InChIKey: HPBAWFCZFDNZRX-JTMPLMMJSA-N
• XLogP: 2.93
• TPSA: 127.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
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 tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate (CID 170953194) is tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate is C[C@H](COC1CCC(CN2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate?

The InChIKey is HPBAWFCZFDNZRX-JTMPLMMJSA-N. The full InChI is InChI=1S/C32H48N6O6/c1-21(33-30(41)44-32(2,3)4)20-43-23-11-9-22(10-12-23)19-36-15-17-37(18-16-36)24-7-6-8-25-28(24)35(5)31(42)38(25)26-13-14-27(39)34-29(26)40/h6-8,21-23,26H,9-20H2,1-5H3,(H,33,41)(H,34,39,40)/t21-,22?,23?,26?/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate has a molecular weight of 612.77 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 170953194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).