benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate

C41H48N2O5Si — CID 175229042

About benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate

benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate (PubChem CID 175229042) has the molecular formula C41H48N2O5Si and a molecular weight of 676.93 g/mol. Its IUPAC name is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate
• PubChem CID: 175229042
• Molecular Formula: C41H48N2O5Si
• Molecular Weight: 676.93 g/mol
• Exact Mass: 676.33
• IUPAC Name: benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate
• SMILES: CC#CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CCN(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H48N2O5Si/c1-6-7-24-36(33-48-49(41(2,3)4,37-25-16-10-17-26-37)38-27-18-11-19-28-38)43(40(45)47-32-35-22-14-9-15-23-35)30-29-42(5)39(44)46-31-34-20-12-8-13-21-34/h8-23,25-28,36H,24,29-33H2,1-5H3
• InChIKey: UETJOOJQAANFIF-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.93
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate?

The IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate (CID 175229042) is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate.

What is the SMILES notation for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate?

The canonical SMILES for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate is CC#CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CCN(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate?

The InChIKey is UETJOOJQAANFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N2O5Si/c1-6-7-24-36(33-48-49(41(2,3)4,37-25-16-10-17-26-37)38-27-18-11-19-28-38)43(40(45)47-32-35-22-14-9-15-23-35)30-29-42(5)39(44)46-31-34-20-12-8-13-21-34/h8-23,25-28,36H,24,29-33H2,1-5H3.

What are the key properties of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate?

benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate has a molecular weight of 676.93 g/mol, XLogP of 7.25, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxyhex-4-yn-2-yl]-N-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 175229042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).