(2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid

C48H50N4O8 — CID 122455411

About (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid

(2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid (PubChem CID 122455411) has the molecular formula C48H50N4O8 and a molecular weight of 810.95 g/mol. Its IUPAC name is (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid
• PubChem CID: 122455411
• Molecular Formula: C48H50N4O8
• Molecular Weight: 810.95 g/mol
• Exact Mass: 810.36
• IUPAC Name: (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid
• SMILES: O=C(NCCCOc1cccc([C@@](O)(C(=O)O)c2ccccc2C[C@@H]2CCN(Cc3ccccc3)C2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C48H50N4O8/c53-42-20-18-39(40-19-21-44(55)51-45(40)42)43(54)29-49-28-32-14-16-35(17-15-32)46(56)50-23-7-25-60-38-12-6-11-37(27-38)48(59,47(57)58)41-13-5-4-10-36(41)26-34-22-24-52(31-34)30-33-8-2-1-3-9-33/h1-6,8-21,27,34,43,49,53-54,59H,7,22-26,28-31H2,(H,50,56)(H,51,55)(H,57,58)/t34-,43-,48-/m0/s1
• InChIKey: XJSNXQZFXUVPJV-AGZLUFCVSA-N
• XLogP: 5.64
• TPSA: 184.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.95
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid?

The IUPAC name of (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid (CID 122455411) is (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid.

What is the SMILES notation for (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid?

The canonical SMILES for (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid is O=C(NCCCOc1cccc([C@@](O)(C(=O)O)c2ccccc2C[C@@H]2CCN(Cc3ccccc3)C2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

What is the InChIKey of (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid?

The InChIKey is XJSNXQZFXUVPJV-AGZLUFCVSA-N. The full InChI is InChI=1S/C48H50N4O8/c53-42-20-18-39(40-19-21-44(55)51-45(40)42)43(54)29-49-28-32-14-16-35(17-15-32)46(56)50-23-7-25-60-38-12-6-11-37(27-38)48(59,47(57)58)41-13-5-4-10-36(41)26-34-22-24-52(31-34)30-33-8-2-1-3-9-33/h1-6,8-21,27,34,43,49,53-54,59H,7,22-26,28-31H2,(H,50,56)(H,51,55)(H,57,58)/t34-,43-,48-/m0/s1.

What are the key properties of (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid?

(2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid has a molecular weight of 810.95 g/mol, XLogP of 5.64, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]phenyl]-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 122455411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).