methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C44H58FN3O4Si — CID 123255270

About methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 123255270) has the molecular formula C44H58FN3O4Si and a molecular weight of 740.05 g/mol. Its IUPAC name is methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 123255270
• Molecular Formula: C44H58FN3O4Si
• Molecular Weight: 740.05 g/mol
• Exact Mass: 739.42
• IUPAC Name: methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NCC(F)CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(C)C)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H58FN3O4Si/c1-33(2)29-30-46-37(32-52-53(44(3,4)5,38-23-15-9-16-24-38)39-25-17-10-18-26-39)28-27-36(45)31-47-42(49)41(48-43(50)51-6)40(34-19-11-7-12-20-34)35-21-13-8-14-22-35/h7-26,33,36-37,40-41,46H,27-32H2,1-6H3,(H,47,49)(H,48,50)
• InChIKey: FCQFHQHXWNAKBH-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.05
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 123255270) is methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)NCC(F)CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(C)C)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is FCQFHQHXWNAKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58FN3O4Si/c1-33(2)29-30-46-37(32-52-53(44(3,4)5,38-23-15-9-16-24-38)39-25-17-10-18-26-39)28-27-36(45)31-47-42(49)41(48-43(50)51-6)40(34-19-11-7-12-20-34)35-21-13-8-14-22-35/h7-26,33,36-37,40-41,46H,27-32H2,1-6H3,(H,47,49)(H,48,50).

What are the key properties of methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 740.05 g/mol, XLogP of 7.36, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 123255270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).