(2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid

C33H31N5O7 — CID 155433154

About (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid

(2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid (PubChem CID 155433154) has the molecular formula C33H31N5O7 and a molecular weight of 609.64 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid
• PubChem CID: 155433154
• Molecular Formula: C33H31N5O7
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.22
• IUPAC Name: (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid
• SMILES: O=C(NCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cncc(-c2cccc([C@](O)(C(=O)O)c3ccccc3)c2)n1
• InChI: InChI=1S/C33H31N5O7/c39-27-12-10-23(24-11-13-29(41)38-30(24)27)28(40)19-34-14-5-15-36-31(42)26-18-35-17-25(37-26)20-6-4-9-22(16-20)33(45,32(43)44)21-7-2-1-3-8-21/h1-4,6-13,16-18,28,34,39-40,45H,5,14-15,19H2,(H,36,42)(H,38,41)(H,43,44)/t28-,33-/m0/s1
• InChIKey: CAGYLROICVMSPA-UVMMSNCQSA-N
• XLogP: 2.45
• TPSA: 197.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	2.45
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-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid?

The IUPAC name of (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid (CID 155433154) is (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid is O=C(NCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cncc(-c2cccc([C@](O)(C(=O)O)c3ccccc3)c2)n1.

What is the InChIKey of (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid?

The InChIKey is CAGYLROICVMSPA-UVMMSNCQSA-N. The full InChI is InChI=1S/C33H31N5O7/c39-27-12-10-23(24-11-13-29(41)38-30(24)27)28(40)19-34-14-5-15-36-31(42)26-18-35-17-25(37-26)20-6-4-9-22(16-20)33(45,32(43)44)21-7-2-1-3-8-21/h1-4,6-13,16-18,28,34,39-40,45H,5,14-15,19H2,(H,36,42)(H,38,41)(H,43,44)/t28-,33-/m0/s1.

What are the key properties of (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid?

(2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid has a molecular weight of 609.64 g/mol, XLogP of 2.45, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 155433154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).