tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C35H54N6O5Si — CID 66723781

About tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66723781) has the molecular formula C35H54N6O5Si and a molecular weight of 666.94 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66723781
• Molecular Formula: C35H54N6O5Si
• Molecular Weight: 666.94 g/mol
• Exact Mass: 666.39
• IUPAC Name: tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)=CCn1c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CCc1cccc(O[Si](C)(C)C(C)(C)C)c1)c(=O)n2C
• InChI: InChI=1S/C35H54N6O5Si/c1-24(2)17-20-40-28-29(37-31(40)39-19-13-15-26(23-39)36-32(43)45-34(3,4)5)38(9)33(44)41(30(28)42)21-18-25-14-12-16-27(22-25)46-47(10,11)35(6,7)8/h12,14,16-17,22,26H,13,15,18-21,23H2,1-11H3,(H,36,43)/t26-/m0/s1
• InChIKey: TUCSIQRTIYSWEF-SANMLTNESA-N
• XLogP: 5.98
• TPSA: 112.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.94
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66723781) is tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-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-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC(C)=CCn1c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CCc1cccc(O[Si](C)(C)C(C)(C)C)c1)c(=O)n2C.

What is the InChIKey of tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is TUCSIQRTIYSWEF-SANMLTNESA-N. The full InChI is InChI=1S/C35H54N6O5Si/c1-24(2)17-20-40-28-29(37-31(40)39-19-13-15-26(23-39)36-32(43)45-34(3,4)5)38(9)33(44)41(30(28)42)21-18-25-14-12-16-27(22-25)46-47(10,11)35(6,7)8/h12,14,16-17,22,26H,13,15,18-21,23H2,1-11H3,(H,36,43)/t26-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 666.94 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[1-[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66723781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).