[5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid

C42H48N4O7Si — CID 90240415

About [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid

[5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid (PubChem CID 90240415) has the molecular formula C42H48N4O7Si and a molecular weight of 748.95 g/mol. Its IUPAC name is [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 90240415
• Molecular Formula: C42H48N4O7Si
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.33
• IUPAC Name: [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](CNCCc1ccc2c(c1)oc(=O)n2CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C42H48N4O7Si/c1-42(2,3)54(4,5)53-37(31-16-19-35(47)39-32(31)17-20-38(48)45-39)26-43-22-21-28-14-18-34-36(25-28)52-41(51)46(34)23-9-10-27-13-15-30(29-11-7-6-8-12-29)33(24-27)44-40(49)50/h6-8,11-20,24-25,37,43-44,47H,9-10,21-23,26H2,1-5H3,(H,45,48)(H,49,50)/t37-/m1/s1
• InChIKey: XXZKNTZIZIANLW-DIPNUNPCSA-N
• XLogP: 8.43
• TPSA: 158.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid (CID 90240415) is [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid is CC(C)(C)[Si](C)(C)O[C@H](CNCCc1ccc2c(c1)oc(=O)n2CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid?

The InChIKey is XXZKNTZIZIANLW-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H48N4O7Si/c1-42(2,3)54(4,5)53-37(31-16-19-35(47)39-32(31)17-20-38(48)45-39)26-43-22-21-28-14-18-34-36(25-28)52-41(51)46(34)23-9-10-27-13-15-30(29-11-7-6-8-12-29)33(24-27)44-40(49)50/h6-8,11-20,24-25,37,43-44,47H,9-10,21-23,26H2,1-5H3,(H,45,48)(H,49,50)/t37-/m1/s1.

What are the key properties of [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid?

[5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid has a molecular weight of 748.95 g/mol, XLogP of 8.43, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90240415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).