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

C41H42N4O9 — CID 122455540

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

(2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (PubChem CID 122455540) has the molecular formula C41H42N4O9 and a molecular weight of 734.81 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• PubChem CID: 122455540
• Molecular Formula: C41H42N4O9
• Molecular Weight: 734.81 g/mol
• Exact Mass: 734.30
• IUPAC Name: (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• SMILES: O=C(COc1cccc([C@](O)(C(=O)O)c2ccccc2)c1)NC1CCN(C(=O)c2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1
• InChI: InChI=1S/C41H42N4O9/c46-34-15-13-32(33-14-16-36(48)44-38(33)34)35(47)24-42-20-17-26-9-11-27(12-10-26)39(50)45-21-18-30(19-22-45)43-37(49)25-54-31-8-4-7-29(23-31)41(53,40(51)52)28-5-2-1-3-6-28/h1-16,23,30,35,42,46-47,53H,17-22,24-25H2,(H,43,49)(H,44,48)(H,51,52)/t35-,41-/m0/s1
• InChIKey: GYKFFORWASWMFG-HXOSKORISA-N
• XLogP: 3.22
• TPSA: 201.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.81
LogP ≤ 5	3.22
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-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The IUPAC name of (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (CID 122455540) is (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

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

The canonical SMILES for (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is O=C(COc1cccc([C@](O)(C(=O)O)c2ccccc2)c1)NC1CCN(C(=O)c2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1.

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

The InChIKey is GYKFFORWASWMFG-HXOSKORISA-N. The full InChI is InChI=1S/C41H42N4O9/c46-34-15-13-32(33-14-16-36(48)44-38(33)34)35(47)24-42-20-17-26-9-11-27(12-10-26)39(50)45-21-18-30(19-22-45)43-37(49)25-54-31-8-4-7-29(23-31)41(53,40(51)52)28-5-2-1-3-6-28/h1-16,23,30,35,42,46-47,53H,17-22,24-25H2,(H,43,49)(H,44,48)(H,51,52)/t35-,41-/m0/s1.

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

(2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid has a molecular weight of 734.81 g/mol, XLogP of 3.22, 14 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-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 122455540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).