[5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid

C36H34N4O6 — CID 90240242

About [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid

[5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid (PubChem CID 90240242) has the molecular formula C36H34N4O6 and a molecular weight of 618.69 g/mol. Its IUPAC name is [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 90240242
• Molecular Formula: C36H34N4O6
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.25
• IUPAC Name: [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid
• SMILES: O=C(O)Nc1cc(CCCCc2nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3o2)ccc1-c1ccccc1
• InChI: InChI=1S/C36H34N4O6/c41-30-16-13-26(27-14-17-33(43)40-35(27)30)31(42)21-37-20-23-11-15-28-32(19-23)46-34(38-28)9-5-4-6-22-10-12-25(24-7-2-1-3-8-24)29(18-22)39-36(44)45/h1-3,7-8,10-19,31,37,39,41-42H,4-6,9,20-21H2,(H,40,43)(H,44,45)/t31-/m0/s1
• InChIKey: CDMDPELPYJUIRM-HKBQPEDESA-N
• XLogP: 6.52
• TPSA: 160.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid (CID 90240242) is [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid is O=C(O)Nc1cc(CCCCc2nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3o2)ccc1-c1ccccc1.

What is the InChIKey of [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid?

The InChIKey is CDMDPELPYJUIRM-HKBQPEDESA-N. The full InChI is InChI=1S/C36H34N4O6/c41-30-16-13-26(27-14-17-33(43)40-35(27)30)31(42)21-37-20-23-11-15-28-32(19-23)46-34(38-28)9-5-4-6-22-10-12-25(24-7-2-1-3-8-24)29(18-22)39-36(44)45/h1-3,7-8,10-19,31,37,39,41-42H,4-6,9,20-21H2,(H,40,43)(H,44,45)/t31-/m0/s1.

What are the key properties of [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid?

[5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid has a molecular weight of 618.69 g/mol, XLogP of 6.52, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-benzoxazol-2-yl]butyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90240242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).