tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate

C49H64N4O6Si — CID 123990482

About tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate

tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 123990482) has the molecular formula C49H64N4O6Si and a molecular weight of 833.16 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 123990482
• Molecular Formula: C49H64N4O6Si
• Molecular Weight: 833.16 g/mol
• Exact Mass: 832.46
• IUPAC Name: tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate
• SMILES: CN(CCCC(=O)Nc1cccc(CCN(Cc2ccccc2)CC(O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C49H64N4O6Si/c1-48(2,3)58-47(56)52(7)30-17-24-44(54)50-39-23-16-22-36(32-39)29-31-53(33-37-18-12-10-13-19-37)34-43(59-60(8,9)49(4,5)6)40-25-27-42(46-41(40)26-28-45(55)51-46)57-35-38-20-14-11-15-21-38/h10-16,18-23,25-28,32,43H,17,24,29-31,33-35H2,1-9H3,(H,50,54)(H,51,55)
• InChIKey: FMWRTVISKDDDDW-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 113.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.16
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate (CID 123990482) is tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate is CN(CCCC(=O)Nc1cccc(CCN(Cc2ccccc2)CC(O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is FMWRTVISKDDDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N4O6Si/c1-48(2,3)58-47(56)52(7)30-17-24-44(54)50-39-23-16-22-36(32-39)29-31-53(33-37-18-12-10-13-19-37)34-43(59-60(8,9)49(4,5)6)40-25-27-42(46-41(40)26-28-45(55)51-46)57-35-38-20-14-11-15-21-38/h10-16,18-23,25-28,32,43H,17,24,29-31,33-35H2,1-9H3,(H,50,54)(H,51,55).

What are the key properties of tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate?

tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 833.16 g/mol, XLogP of 10.50, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 123990482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).