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

C40H42N4O9 — CID 122455526

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

(2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid (PubChem CID 122455526) has the molecular formula C40H42N4O9 and a molecular weight of 722.80 g/mol. Its IUPAC name is (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid
• PubChem CID: 122455526
• Molecular Formula: C40H42N4O9
• Molecular Weight: 722.80 g/mol
• Exact Mass: 722.30
• IUPAC Name: (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid
• SMILES: CCN(CCNC(=O)c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)COc1cccc([C@](O)(C(=O)O)c2ccccc2)c1
• InChI: InChI=1S/C40H42N4O9/c1-2-44(36(48)25-53-30-10-6-9-29(23-30)40(52,39(50)51)28-7-4-3-5-8-28)22-21-42-38(49)27-13-11-26(12-14-27)19-20-41-24-34(46)31-15-17-33(45)37-32(31)16-18-35(47)43-37/h3-18,23,34,41,45-46,52H,2,19-22,24-25H2,1H3,(H,42,49)(H,43,47)(H,50,51)/t34-,40-/m0/s1
• InChIKey: OVFPMXCJVZVCJR-OMGNGIFRSA-N
• XLogP: 3.08
• TPSA: 201.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.80
LogP ≤ 5	3.08
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-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid?

The IUPAC name of (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid (CID 122455526) is (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid.

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

The canonical SMILES for (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid is CCN(CCNC(=O)c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)COc1cccc([C@](O)(C(=O)O)c2ccccc2)c1.

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

The InChIKey is OVFPMXCJVZVCJR-OMGNGIFRSA-N. The full InChI is InChI=1S/C40H42N4O9/c1-2-44(36(48)25-53-30-10-6-9-29(23-30)40(52,39(50)51)28-7-4-3-5-8-28)22-21-42-38(49)27-13-11-26(12-14-27)19-20-41-24-34(46)31-15-17-33(45)37-32(31)16-18-35(47)43-37/h3-18,23,34,41,45-46,52H,2,19-22,24-25H2,1H3,(H,42,49)(H,43,47)(H,50,51)/t34-,40-/m0/s1.

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

(2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid has a molecular weight of 722.80 g/mol, XLogP of 3.08, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 122455526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).