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

C31H45N5O6 — CID 170951855

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

tert-butyl N-[(2R)-1-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate (PubChem CID 170951855) has the molecular formula C31H45N5O6 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate
• PubChem CID: 170951855
• Molecular Formula: C31H45N5O6
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.34
• IUPAC Name: tert-butyl N-[(2R)-1-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate
• SMILES: C[C@H](COC1CCC(CN2CC(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)C2)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H45N5O6/c1-19(32-29(39)42-31(2,3)4)18-41-22-11-9-20(10-12-22)15-35-16-21(17-35)23-7-6-8-24-27(23)34(5)30(40)36(24)25-13-14-26(37)33-28(25)38/h6-8,19-22,25H,9-18H2,1-5H3,(H,32,39)(H,33,37,38)/t19-,20?,22?,25?/m1/s1
• InChIKey: NRFQMODAZOBBIX-KMAGISGHSA-N
• XLogP: 3.21
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate (CID 170951855) is tert-butyl N-[(2R)-1-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-1-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate is C[C@H](COC1CCC(CN2CC(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)C2)CC1)NC(=O)OC(C)(C)C.

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

The InChIKey is NRFQMODAZOBBIX-KMAGISGHSA-N. The full InChI is InChI=1S/C31H45N5O6/c1-19(32-29(39)42-31(2,3)4)18-41-22-11-9-20(10-12-22)15-35-16-21(17-35)23-7-6-8-24-27(23)34(5)30(40)36(24)25-13-14-26(37)33-28(25)38/h6-8,19-22,25H,9-18H2,1-5H3,(H,32,39)(H,33,37,38)/t19-,20?,22?,25?/m1/s1.

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

tert-butyl N-[(2R)-1-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate has a molecular weight of 583.73 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 170951855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).