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

C28H37N7O5 — CID 68690170

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

tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 68690170) has the molecular formula C28H37N7O5 and a molecular weight of 551.65 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 68690170
• Molecular Formula: C28H37N7O5
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.29
• IUPAC Name: tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-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)c1ccccc1N)c(=O)n2C
• InChI: InChI=1S/C28H37N7O5/c1-6-7-15-34-22-23(31-25(34)33-14-10-11-18(16-33)30-26(38)40-28(2,3)4)32(5)27(39)35(24(22)37)17-21(36)19-12-8-9-13-20(19)29/h6-9,12-13,18H,10-11,14-17,29H2,1-5H3,(H,30,38)
• InChIKey: LFEUCHARDAQECR-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 146.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 68690170) is tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-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)c1ccccc1N)c(=O)n2C.

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

The InChIKey is LFEUCHARDAQECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5/c1-6-7-15-34-22-23(31-25(34)33-14-10-11-18(16-33)30-26(38)40-28(2,3)4)32(5)27(39)35(24(22)37)17-21(36)19-12-8-9-13-20(19)29/h6-9,12-13,18H,10-11,14-17,29H2,1-5H3,(H,30,38).

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

tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 551.65 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 68690170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).