(2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid

C45H48N4O9 — CID 122455535

About (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid

(2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid (PubChem CID 122455535) has the molecular formula C45H48N4O9 and a molecular weight of 788.90 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• PubChem CID: 122455535
• Molecular Formula: C45H48N4O9
• Molecular Weight: 788.90 g/mol
• Exact Mass: 788.34
• IUPAC Name: (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• SMILES: O=C(COc1cccc([C@](O)(C(=O)O)c2ccccc2)c1)N1CCC2(CC1)CCN(C(=O)c1ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc1)CC2
• InChI: InChI=1S/C45H48N4O9/c50-37-15-13-35(36-14-16-39(52)47-41(36)37)38(51)28-46-22-17-30-9-11-31(12-10-30)42(54)49-25-20-44(21-26-49)18-23-48(24-19-44)40(53)29-58-34-8-4-7-33(27-34)45(57,43(55)56)32-5-2-1-3-6-32/h1-16,27,38,46,50-51,57H,17-26,28-29H2,(H,47,52)(H,55,56)/t38-,45-/m0/s1
• InChIKey: UORUINOSHOBUSI-AINMFIOTSA-N
• XLogP: 4.34
• TPSA: 192.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.90
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	6
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-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The IUPAC name of (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid (CID 122455535) is (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid is O=C(COc1cccc([C@](O)(C(=O)O)c2ccccc2)c1)N1CCC2(CC1)CCN(C(=O)c1ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc1)CC2.

What is the InChIKey of (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The InChIKey is UORUINOSHOBUSI-AINMFIOTSA-N. The full InChI is InChI=1S/C45H48N4O9/c50-37-15-13-35(36-14-16-39(52)47-41(36)37)38(51)28-46-22-17-30-9-11-31(12-10-30)42(54)49-25-20-44(21-26-49)18-23-48(24-19-44)40(53)29-58-34-8-4-7-33(27-34)45(57,43(55)56)32-5-2-1-3-6-32/h1-16,27,38,46,50-51,57H,17-26,28-29H2,(H,47,52)(H,55,56)/t38-,45-/m0/s1.

What are the key properties of (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

(2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid has a molecular weight of 788.90 g/mol, XLogP of 4.34, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 122455535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).