[5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid

C43H51ClN4O8Si — CID 90240049

About [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid

[5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid (PubChem CID 90240049) has the molecular formula C43H51ClN4O8Si and a molecular weight of 815.44 g/mol. Its IUPAC name is [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 90240049
• Molecular Formula: C43H51ClN4O8Si
• Molecular Weight: 815.44 g/mol
• Exact Mass: 814.32
• IUPAC Name: [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid
• SMILES: COc1cc(OCC(=O)N(C)CCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Cl)cc1CNC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C43H51ClN4O8Si/c1-43(2,3)57(6,7)56-38(31-15-17-35(49)41-32(31)16-18-39(50)47-41)25-45-24-29-22-33(44)37(23-36(29)54-5)55-26-40(51)48(4)20-19-27-13-14-30(28-11-9-8-10-12-28)34(21-27)46-42(52)53/h8-18,21-23,38,45-46,49H,19-20,24-26H2,1-7H3,(H,47,50)(H,52,53)/t38-/m1/s1
• InChIKey: JWOSNLOYDZQWJL-KXQOOQHDSA-N
• XLogP: 8.59
• TPSA: 162.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.44
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid (CID 90240049) is [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid is COc1cc(OCC(=O)N(C)CCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Cl)cc1CNC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid?

The InChIKey is JWOSNLOYDZQWJL-KXQOOQHDSA-N. The full InChI is InChI=1S/C43H51ClN4O8Si/c1-43(2,3)57(6,7)56-38(31-15-17-35(49)41-32(31)16-18-39(50)47-41)25-45-24-29-22-33(44)37(23-36(29)54-5)55-26-40(51)48(4)20-19-27-13-14-30(28-11-9-8-10-12-28)34(21-27)46-42(52)53/h8-18,21-23,38,45-46,49H,19-20,24-26H2,1-7H3,(H,47,50)(H,52,53)/t38-/m1/s1.

What are the key properties of [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid?

[5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid has a molecular weight of 815.44 g/mol, XLogP of 8.59, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[2-[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]-methylamino]ethyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90240049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).