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

C32H41N7O6 — CID 66753522

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

tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753522) has the molecular formula C32H41N7O6 and a molecular weight of 619.72 g/mol. Its IUPAC name is tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753522
• Molecular Formula: C32H41N7O6
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.31
• IUPAC Name: tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-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)c1ccccc1NC(=O)C(C)C)c(=O)n2C
• InChI: InChI=1S/C32H41N7O6/c1-8-9-17-38-25-26(35-29(38)37-16-12-13-21(18-37)33-30(43)45-32(4,5)6)36(7)31(44)39(28(25)42)19-24(40)22-14-10-11-15-23(22)34-27(41)20(2)3/h10-11,14-15,20-21H,12-13,16-19H2,1-7H3,(H,33,43)(H,34,41)
• InChIKey: NHLCQOFYKHZAHJ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 149.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753522) is tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-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)c1ccccc1NC(=O)C(C)C)c(=O)n2C.

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

The InChIKey is NHLCQOFYKHZAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O6/c1-8-9-17-38-25-26(35-29(38)37-16-12-13-21(18-37)33-30(43)45-32(4,5)6)36(7)31(44)39(28(25)42)19-24(40)22-14-10-11-15-23(22)34-27(41)20(2)3/h10-11,14-15,20-21H,12-13,16-19H2,1-7H3,(H,33,43)(H,34,41).

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

tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 619.72 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).