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

C32H43ClN8O6 — CID 66753810

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

tert-butyl N-[1-[1-[2-[3-(2-chloroethylcarbamoylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753810) has the molecular formula C32H43ClN8O6 and a molecular weight of 671.20 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[2-[3-(2-chloroethylcarbamoylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[2-[3-(2-chloroethylcarbamoylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753810
• Molecular Formula: C32H43ClN8O6
• Molecular Weight: 671.20 g/mol
• Exact Mass: 670.30
• IUPAC Name: tert-butyl N-[1-[1-[2-[3-(2-chloroethylcarbamoylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1cccc(NC(=O)NCCCl)c1)c(=O)n2C
• InChI: InChI=1S/C32H43ClN8O6/c1-20(2)12-16-40-25-26(37-29(40)39-15-8-11-23(18-39)36-30(45)47-32(3,4)5)38(6)31(46)41(27(25)43)19-24(42)21-9-7-10-22(17-21)35-28(44)34-14-13-33/h7,9-10,12,17,23H,8,11,13-16,18-19H2,1-6H3,(H,36,45)(H2,34,35,44)
• InChIKey: OGIWERHYAAGQBX-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 161.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.20
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[3-(2-chloroethylcarbamoylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[1-[2-[3-(2-chloroethylcarbamoylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753810) is tert-butyl N-[1-[1-[2-[3-(2-chloroethylcarbamoylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[1-[2-[3-(2-chloroethylcarbamoylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1cccc(NC(=O)NCCCl)c1)c(=O)n2C.

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

The InChIKey is OGIWERHYAAGQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN8O6/c1-20(2)12-16-40-25-26(37-29(40)39-15-8-11-23(18-39)36-30(45)47-32(3,4)5)38(6)31(46)41(27(25)43)19-24(42)21-9-7-10-22(17-21)35-28(44)34-14-13-33/h7,9-10,12,17,23H,8,11,13-16,18-19H2,1-6H3,(H,36,45)(H2,34,35,44).

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

tert-butyl N-[1-[1-[2-[3-(2-chloroethylcarbamoylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 671.20 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[2-[3-(2-chloroethylcarbamoylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).