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

C40H40N4O9 — CID 122455747

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

(2S)-2-hydroxy-2-[3-[2-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (PubChem CID 122455747) has the molecular formula C40H40N4O9 and a molecular weight of 720.78 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[3-[2-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-2-[3-[2-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• PubChem CID: 122455747
• Molecular Formula: C40H40N4O9
• Molecular Weight: 720.78 g/mol
• Exact Mass: 720.28
• IUPAC Name: (2S)-2-hydroxy-2-[3-[2-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• SMILES: O=C(COc1cccc([C@](O)(C(=O)O)c2ccccc2)c1)N[C@H]1CCN(C(=O)c2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)C1
• InChI: InChI=1S/C40H40N4O9/c45-33-15-13-31(32-14-16-35(47)43-37(32)33)34(46)22-41-19-17-25-9-11-26(12-10-25)38(49)44-20-18-29(23-44)42-36(48)24-53-30-8-4-7-28(21-30)40(52,39(50)51)27-5-2-1-3-6-27/h1-16,21,29,34,41,45-46,52H,17-20,22-24H2,(H,42,48)(H,43,47)(H,50,51)/t29-,34-,40-/m0/s1
• InChIKey: UANSYOMVXCFRMI-RCBABFLPSA-N
• XLogP: 2.83
• TPSA: 201.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.78
LogP ≤ 5	2.83
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-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The IUPAC name of (2S)-2-hydroxy-2-[3-[2-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (CID 122455747) is (2S)-2-hydroxy-2-[3-[2-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

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

The canonical SMILES for (2S)-2-hydroxy-2-[3-[2-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is O=C(COc1cccc([C@](O)(C(=O)O)c2ccccc2)c1)N[C@H]1CCN(C(=O)c2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)C1.

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

The InChIKey is UANSYOMVXCFRMI-RCBABFLPSA-N. The full InChI is InChI=1S/C40H40N4O9/c45-33-15-13-31(32-14-16-35(47)43-37(32)33)34(46)22-41-19-17-25-9-11-26(12-10-25)38(49)44-20-18-29(23-44)42-36(48)24-53-30-8-4-7-28(21-30)40(52,39(50)51)27-5-2-1-3-6-27/h1-16,21,29,34,41,45-46,52H,17-20,22-24H2,(H,42,48)(H,43,47)(H,50,51)/t29-,34-,40-/m0/s1.

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

(2S)-2-hydroxy-2-[3-[2-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid has a molecular weight of 720.78 g/mol, XLogP of 2.83, 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-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 122455747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).