3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid

C49H50N4O8 — CID 135203613

About 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid

3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid (PubChem CID 135203613) has the molecular formula C49H50N4O8 and a molecular weight of 822.96 g/mol. Its IUPAC name is 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid
• PubChem CID: 135203613
• Molecular Formula: C49H50N4O8
• Molecular Weight: 822.96 g/mol
• Exact Mass: 822.36
• IUPAC Name: 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cc(C(=O)O)ccc2Cc2ccccc2CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C49H50N4O8/c54-42-17-15-40(41-16-18-45(56)51-47(41)42)43(55)28-50-22-19-31-7-4-5-10-34(31)25-35-13-14-37(48(57)58)26-38(35)30-60-39-12-6-11-36(27-39)46(33-8-2-1-3-9-33)52-49(59)61-44-29-53-23-20-32(44)21-24-53/h1-18,26-27,32,43-44,46,50,54-55H,19-25,28-30H2,(H,51,56)(H,52,59)(H,57,58)/t43-,44-,46-/m0/s1
• InChIKey: FJNWYZUALKGCPZ-UDVBZZPGSA-N
• XLogP: 6.88
• TPSA: 173.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.96
LogP ≤ 5	6.88
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 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid?

The IUPAC name of 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid (CID 135203613) is 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid.

What is the SMILES notation for 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid?

The canonical SMILES for 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cc(C(=O)O)ccc2Cc2ccccc2CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid?

The InChIKey is FJNWYZUALKGCPZ-UDVBZZPGSA-N. The full InChI is InChI=1S/C49H50N4O8/c54-42-17-15-40(41-16-18-45(56)51-47(41)42)43(55)28-50-22-19-31-7-4-5-10-34(31)25-35-13-14-37(48(57)58)26-38(35)30-60-39-12-6-11-36(27-39)46(33-8-2-1-3-9-33)52-49(59)61-44-29-53-23-20-32(44)21-24-53/h1-18,26-27,32,43-44,46,50,54-55H,19-25,28-30H2,(H,51,56)(H,52,59)(H,57,58)/t43-,44-,46-/m0/s1.

What are the key properties of 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid?

3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid has a molecular weight of 822.96 g/mol, XLogP of 6.88, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 135203613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).