tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C31H38N8O6 — CID 66753409

About tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753409) has the molecular formula C31H38N8O6 and a molecular weight of 618.70 g/mol. Its IUPAC name is tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753409
• Molecular Formula: C31H38N8O6
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.29
• IUPAC Name: tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1cccc3c1n(C)c(=O)n3C)c(=O)n2C
• InChI: InChI=1S/C31H38N8O6/c1-8-9-16-38-24-25(33-27(38)37-15-11-12-19(17-37)32-28(42)45-31(2,3)4)36(7)30(44)39(26(24)41)18-22(40)20-13-10-14-21-23(20)35(6)29(43)34(21)5/h10,13-14,19H,11-12,15-18H2,1-7H3,(H,32,42)
• InChIKey: YKTRWBHCWVZFOA-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 147.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753409) is tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1cccc3c1n(C)c(=O)n3C)c(=O)n2C.

What is the InChIKey of tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is YKTRWBHCWVZFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O6/c1-8-9-16-38-24-25(33-27(38)37-15-11-12-19(17-37)32-28(42)45-31(2,3)4)36(7)30(44)39(26(24)41)18-22(40)20-13-10-14-21-23(20)35(6)29(43)34(21)5/h10,13-14,19H,11-12,15-18H2,1-7H3,(H,32,42).

What are the key properties of tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 618.70 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).