tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate

C36H50N2O4Si2 — CID 11802143

About tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate

tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate (PubChem CID 11802143) has the molecular formula C36H50N2O4Si2 and a molecular weight of 630.98 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate
• PubChem CID: 11802143
• Molecular Formula: C36H50N2O4Si2
• Molecular Weight: 630.98 g/mol
• Exact Mass: 630.33
• IUPAC Name: tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C#C[Si](C)(C)C)N(O)Cc1ccccc1
• InChI: InChI=1S/C36H50N2O4Si2/c1-35(2,3)42-34(39)37-32(33(25-26-43(7,8)9)38(40)27-29-19-13-10-14-20-29)28-41-44(36(4,5)6,30-21-15-11-16-22-30)31-23-17-12-18-24-31/h10-24,32-33,40H,27-28H2,1-9H3,(H,37,39)/t32-,33+/m0/s1
• InChIKey: VVCAZUYSQSJOKO-JHOUSYSJSA-N
• XLogP: 6.60
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.98
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate (CID 11802143) is tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C#C[Si](C)(C)C)N(O)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate?

The InChIKey is VVCAZUYSQSJOKO-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H50N2O4Si2/c1-35(2,3)42-34(39)37-32(33(25-26-43(7,8)9)38(40)27-29-19-13-10-14-20-29)28-41-44(36(4,5)6,30-21-15-11-16-22-30)31-23-17-12-18-24-31/h10-24,32-33,40H,27-28H2,1-9H3,(H,37,39)/t32-,33+/m0/s1.

What are the key properties of tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate?

tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate has a molecular weight of 630.98 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxy-5-trimethylsilylpent-4-yn-2-yl]carbamate is sourced from PubChem (CID 11802143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).