[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

C42H52N2O11SSi — CID 138983853

About [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (PubChem CID 138983853) has the molecular formula C42H52N2O11SSi and a molecular weight of 821.03 g/mol. Its IUPAC name is [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.

Molecular Properties

• Compound Name: [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
• PubChem CID: 138983853
• Molecular Formula: C42H52N2O11SSi
• Molecular Weight: 821.03 g/mol
• Exact Mass: 820.31
• IUPAC Name: [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
• SMILES: CC1(C)O[C@@H]([C@H](CO)N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)[C@@H]([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)O1
• InChI: InChI=1S/C42H52N2O11SSi/c1-41(2,3)57(33-23-15-9-16-24-33,34-25-17-10-18-26-34)52-30-36(55-56(6,48)49)38-37(53-42(4,5)54-38)35(27-45)44(40(47)51-29-32-21-13-8-14-22-32)43-39(46)50-28-31-19-11-7-12-20-31/h7-26,35-38,45H,27-30H2,1-6H3,(H,43,46)/t35-,36-,37-,38+/m0/s1
• InChIKey: NCKGSEZVPBQWOP-IZBQCXFTSA-N
• XLogP: 5.27
• TPSA: 159.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.03
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?

The IUPAC name of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (CID 138983853) is [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.

What is the SMILES notation for [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?

The canonical SMILES for [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is CC1(C)O[C@@H]([C@H](CO)N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)[C@@H]([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)O1.

What is the InChIKey of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?

The InChIKey is NCKGSEZVPBQWOP-IZBQCXFTSA-N. The full InChI is InChI=1S/C42H52N2O11SSi/c1-41(2,3)57(33-23-15-9-16-24-33,34-25-17-10-18-26-34)52-30-36(55-56(6,48)49)38-37(53-42(4,5)54-38)35(27-45)44(40(47)51-29-32-21-13-8-14-22-32)43-39(46)50-28-31-19-11-7-12-20-31/h7-26,35-38,45H,27-30H2,1-6H3,(H,43,46)/t35-,36-,37-,38+/m0/s1.

What are the key properties of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?

[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate has a molecular weight of 821.03 g/mol, XLogP of 5.27, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is sourced from PubChem (CID 138983853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).