2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid

C38H35N3O7 — CID 155433132

About 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid

2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid (PubChem CID 155433132) has the molecular formula C38H35N3O7 and a molecular weight of 645.71 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid
• PubChem CID: 155433132
• Molecular Formula: C38H35N3O7
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.25
• IUPAC Name: 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid
• SMILES: O=C(c1ccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CC=C(c2cccc(C(O)(C(=O)O)c3ccccc3)c2)C1
• InChI: InChI=1S/C38H35N3O7/c42-32-15-13-30(31-14-16-34(44)40-35(31)32)33(43)22-39-19-17-24-9-11-25(12-10-24)36(45)41-20-18-27(23-41)26-5-4-8-29(21-26)38(48,37(46)47)28-6-2-1-3-7-28/h1-16,18,21,33,39,42-43,48H,17,19-20,22-23H2,(H,40,44)(H,46,47)
• InChIKey: DVCFGSZHPKNLJV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 163.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	3.96
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 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid?

The IUPAC name of 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid (CID 155433132) is 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid.

What is the SMILES notation for 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid?

The canonical SMILES for 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid is O=C(c1ccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CC=C(c2cccc(C(O)(C(=O)O)c3ccccc3)c2)C1.

What is the InChIKey of 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid?

The InChIKey is DVCFGSZHPKNLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O7/c42-32-15-13-30(31-14-16-34(44)40-35(31)32)33(43)22-39-19-17-24-9-11-25(12-10-24)36(45)41-20-18-27(23-41)26-5-4-8-29(21-26)38(48,37(46)47)28-6-2-1-3-7-28/h1-16,18,21,33,39,42-43,48H,17,19-20,22-23H2,(H,40,44)(H,46,47).

What are the key properties of 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid?

2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid has a molecular weight of 645.71 g/mol, XLogP of 3.96, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 155433132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).