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

C42H39N3O8 — CID 122455604

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

(2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid (PubChem CID 122455604) has the molecular formula C42H39N3O8 and a molecular weight of 713.79 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
• PubChem CID: 122455604
• Molecular Formula: C42H39N3O8
• Molecular Weight: 713.79 g/mol
• Exact Mass: 713.27
• IUPAC Name: (2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
• SMILES: O=C(NCc1ccc(COc2cccc([C@](O)(C(=O)O)c3ccccc3)c2)cc1)c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C42H39N3O8/c46-36-19-17-34(35-18-20-38(48)45-39(35)36)37(47)25-43-22-21-27-13-15-30(16-14-27)40(49)44-24-28-9-11-29(12-10-28)26-53-33-8-4-7-32(23-33)42(52,41(50)51)31-5-2-1-3-6-31/h1-20,23,37,43,46-47,52H,21-22,24-26H2,(H,44,49)(H,45,48)(H,50,51)/t37-,42-/m0/s1
• InChIKey: NYSBKKZVTCPSFM-VPHSWYRMSA-N
• XLogP: 4.93
• TPSA: 181.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.79
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	7
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 (2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid?

The IUPAC name of (2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid (CID 122455604) is (2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid.

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

The canonical SMILES for (2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid is O=C(NCc1ccc(COc2cccc([C@](O)(C(=O)O)c3ccccc3)c2)cc1)c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

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

The InChIKey is NYSBKKZVTCPSFM-VPHSWYRMSA-N. The full InChI is InChI=1S/C42H39N3O8/c46-36-19-17-34(35-18-20-38(48)45-39(35)36)37(47)25-43-22-21-27-13-15-30(16-14-27)40(49)44-24-28-9-11-29(12-10-28)26-53-33-8-4-7-32(23-33)42(52,41(50)51)31-5-2-1-3-6-31/h1-20,23,37,43,46-47,52H,21-22,24-26H2,(H,44,49)(H,45,48)(H,50,51)/t37-,42-/m0/s1.

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

(2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid has a molecular weight of 713.79 g/mol, XLogP of 4.93, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 122455604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).