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

C36H34N4O7 — CID 90239392

About [5-[3-[6-[2-[[(2S)-2-hydroxy-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-hydroxy-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 90239392) has the molecular formula C36H34N4O7 and a molecular weight of 634.69 g/mol. Its IUPAC name is [5-[3-[6-[2-[[(2S)-2-hydroxy-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-hydroxy-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: 90239392
• Molecular Formula: C36H34N4O7
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.24
• IUPAC Name: [5-[3-[6-[2-[[(2S)-2-hydroxy-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: O=C(O)Nc1cc(CCCn2c(=O)oc3cc(CCNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1
• InChI: InChI=1S/C36H34N4O7/c41-30-14-11-26(27-12-15-33(43)39-34(27)30)31(42)21-37-17-16-23-9-13-29-32(20-23)47-36(46)40(29)18-4-5-22-8-10-25(24-6-2-1-3-7-24)28(19-22)38-35(44)45/h1-3,6-15,19-20,31,37-38,41-42H,4-5,16-18,21H2,(H,39,43)(H,44,45)/t31-/m1/s1
• InChIKey: CQFILZURWWXGOW-WJOKGBTCSA-N
• XLogP: 5.40
• TPSA: 169.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-[6-[2-[[(2S)-2-hydroxy-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-hydroxy-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 90239392) is [5-[3-[6-[2-[[(2S)-2-hydroxy-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-hydroxy-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-hydroxy-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 O=C(O)Nc1cc(CCCn2c(=O)oc3cc(CCNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1.

What is the InChIKey of [5-[3-[6-[2-[[(2S)-2-hydroxy-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 CQFILZURWWXGOW-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H34N4O7/c41-30-14-11-26(27-12-15-33(43)39-34(27)30)31(42)21-37-17-16-23-9-13-29-32(20-23)47-36(46)40(29)18-4-5-22-8-10-25(24-6-2-1-3-7-24)28(19-22)38-35(44)45/h1-3,6-15,19-20,31,37-38,41-42H,4-5,16-18,21H2,(H,39,43)(H,44,45)/t31-/m1/s1.

What are the key properties of [5-[3-[6-[2-[[(2S)-2-hydroxy-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-hydroxy-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 634.69 g/mol, XLogP of 5.40, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[6-[2-[[(2S)-2-hydroxy-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 90239392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).