[5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid

C41H46N6O5Si — CID 90240516

About [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid

[5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid (PubChem CID 90240516) has the molecular formula C41H46N6O5Si and a molecular weight of 730.94 g/mol. Its IUPAC name is [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 90240516
• Molecular Formula: C41H46N6O5Si
• Molecular Weight: 730.94 g/mol
• Exact Mass: 730.33
• IUPAC Name: [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccc2nn(CC/C=C/c3ccc(-c4ccccc4)c(NC(=O)O)c3)nc2c1)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C41H46N6O5Si/c1-41(2,3)53(4,5)52-37(31-17-20-36(48)39-32(31)18-21-38(49)44-39)26-42-25-28-15-19-33-35(24-28)46-47(45-33)22-10-9-11-27-14-16-30(29-12-7-6-8-13-29)34(23-27)43-40(50)51/h6-9,11-21,23-24,37,42-43,48H,10,22,25-26H2,1-5H3,(H,44,49)(H,50,51)/b11-9+/t37-/m0/s1
• InChIKey: PHXLHMGAKSGSNN-NCQGGPSCSA-N
• XLogP: 8.69
• TPSA: 154.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.94
LogP ≤ 5	8.69
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-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid (CID 90240516) is [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid is CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccc2nn(CC/C=C/c3ccc(-c4ccccc4)c(NC(=O)O)c3)nc2c1)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid?

The InChIKey is PHXLHMGAKSGSNN-NCQGGPSCSA-N. The full InChI is InChI=1S/C41H46N6O5Si/c1-41(2,3)53(4,5)52-37(31-17-20-36(48)39-32(31)18-21-38(49)44-39)26-42-25-28-15-19-33-35(24-28)46-47(45-33)22-10-9-11-27-14-16-30(29-12-7-6-8-13-29)34(23-27)43-40(50)51/h6-9,11-21,23-24,37,42-43,48H,10,22,25-26H2,1-5H3,(H,44,49)(H,50,51)/b11-9+/t37-/m0/s1.

What are the key properties of [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid?

[5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid has a molecular weight of 730.94 g/mol, XLogP of 8.69, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(E)-4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]but-1-enyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90240516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).