tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate

C30H39N5O6 — CID 156860779

About tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate

tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate (PubChem CID 156860779) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate
• PubChem CID: 156860779
• Molecular Formula: C30H39N5O6
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.29
• IUPAC Name: tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCCCNC(=O)C3CCC(NC(=O)OC(C)(C)C)CC3)cc21
• InChI: InChI=1S/C30H39N5O6/c1-30(2,3)41-28(39)32-21-12-10-20(11-13-21)26(37)31-17-7-5-6-8-19-9-14-22-24(18-19)34(4)29(40)35(22)23-15-16-25(36)33-27(23)38/h9,14,18,20-21,23H,5,7,10-13,15-17H2,1-4H3,(H,31,37)(H,32,39)(H,33,36,38)
• InChIKey: PMMXPWQLBLZIGF-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 140.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate (CID 156860779) is tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCCCNC(=O)C3CCC(NC(=O)OC(C)(C)C)CC3)cc21.

What is the InChIKey of tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate?

The InChIKey is PMMXPWQLBLZIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O6/c1-30(2,3)41-28(39)32-21-12-10-20(11-13-21)26(37)31-17-7-5-6-8-19-9-14-22-24(18-19)34(4)29(40)35(22)23-15-16-25(36)33-27(23)38/h9,14,18,20-21,23H,5,7,10-13,15-17H2,1-4H3,(H,31,37)(H,32,39)(H,33,36,38).

What are the key properties of tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate?

tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate has a molecular weight of 565.67 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 156860779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).