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

C30H38N6O6S — CID 66754094

About tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(methylsulfanylmethoxy)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-(methylsulfanylmethoxy)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66754094) has the molecular formula C30H38N6O6S and a molecular weight of 610.74 g/mol. Its IUPAC name is tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(methylsulfanylmethoxy)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-(methylsulfanylmethoxy)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66754094
• Molecular Formula: C30H38N6O6S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.26
• IUPAC Name: tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(methylsulfanylmethoxy)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)c1ccccc1OCSC)c(=O)n2C
• InChI: InChI=1S/C30H38N6O6S/c1-7-8-16-35-24-25(32-27(35)34-15-11-12-20(17-34)31-28(39)42-30(2,3)4)33(5)29(40)36(26(24)38)18-22(37)21-13-9-10-14-23(21)41-19-43-6/h9-10,13-14,20H,11-12,15-19H2,1-6H3,(H,31,39)
• InChIKey: KHSSSUHAHMFXGO-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 129.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(methylsulfanylmethoxy)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-(methylsulfanylmethoxy)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66754094) is tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(methylsulfanylmethoxy)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-(methylsulfanylmethoxy)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-(methylsulfanylmethoxy)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)c1ccccc1OCSC)c(=O)n2C.

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

The InChIKey is KHSSSUHAHMFXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6S/c1-7-8-16-35-24-25(32-27(35)34-15-11-12-20(17-34)31-28(39)42-30(2,3)4)33(5)29(40)36(26(24)38)18-22(37)21-13-9-10-14-23(21)41-19-43-6/h9-10,13-14,20H,11-12,15-19H2,1-6H3,(H,31,39).

What are the key properties of tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(methylsulfanylmethoxy)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-(methylsulfanylmethoxy)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 610.74 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 12 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-(methylsulfanylmethoxy)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66754094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).