2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate

C29H44N2O8SSi — CID 58757599

About 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate

2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate (PubChem CID 58757599) has the molecular formula C29H44N2O8SSi and a molecular weight of 608.83 g/mol. Its IUPAC name is 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate.

Molecular Properties

• Compound Name: 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate
• PubChem CID: 58757599
• Molecular Formula: C29H44N2O8SSi
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.26
• IUPAC Name: 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate
• SMILES: COc1cc(NC(=O)OCCS(O)(O)c2ccccc2)c(C(=O)N2CCC[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC
• InChI: InChI=1S/C29H44N2O8SSi/c1-29(2,3)41(6,7)39-20-21-12-11-15-31(21)27(32)23-18-25(36-4)26(37-5)19-24(23)30-28(33)38-16-17-40(34,35)22-13-9-8-10-14-22/h8-10,13-14,18-19,21,34-35H,11-12,15-17,20H2,1-7H3,(H,30,33)/t21-/m0/s1
• InChIKey: NJXRCIZHPWRGTD-NRFANRHFSA-N
• XLogP: 6.69
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate?

The IUPAC name of 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate (CID 58757599) is 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate.

What is the SMILES notation for 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate?

The canonical SMILES for 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate is COc1cc(NC(=O)OCCS(O)(O)c2ccccc2)c(C(=O)N2CCC[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC.

What is the InChIKey of 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate?

The InChIKey is NJXRCIZHPWRGTD-NRFANRHFSA-N. The full InChI is InChI=1S/C29H44N2O8SSi/c1-29(2,3)41(6,7)39-20-21-12-11-15-31(21)27(32)23-18-25(36-4)26(37-5)19-24(23)30-28(33)38-16-17-40(34,35)22-13-9-8-10-14-22/h8-10,13-14,18-19,21,34-35H,11-12,15-17,20H2,1-7H3,(H,30,33)/t21-/m0/s1.

What are the key properties of 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate?

2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate has a molecular weight of 608.83 g/mol, XLogP of 6.69, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate is sourced from PubChem (CID 58757599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).