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

C38H44N4O7 — CID 71093315

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

3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid (PubChem CID 71093315) has the molecular formula C38H44N4O7 and a molecular weight of 668.79 g/mol. Its IUPAC name is 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid
• PubChem CID: 71093315
• Molecular Formula: C38H44N4O7
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.32
• IUPAC Name: 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid
• SMILES: O=C(NC(c1ccccc1)c1cc(CCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc(C(=O)O)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C38H44N4O7/c43-31-12-10-29(30-11-13-34(45)40-36(30)31)32(44)22-39-16-6-2-3-7-24-19-27(21-28(20-24)37(46)47)35(26-8-4-1-5-9-26)41-38(48)49-33-23-42-17-14-25(33)15-18-42/h1,4-5,8-13,19-21,25,32-33,35,39,43-44H,2-3,6-7,14-18,22-23H2,(H,40,45)(H,41,48)(H,46,47)/t32-,33-,35?/m0/s1
• InChIKey: DDAMDAFBLZZFOU-HEVKVOQNSA-N
• XLogP: 4.88
• TPSA: 164.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid?

The IUPAC name of 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid (CID 71093315) is 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid.

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

The canonical SMILES for 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid is O=C(NC(c1ccccc1)c1cc(CCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc(C(=O)O)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is DDAMDAFBLZZFOU-HEVKVOQNSA-N. The full InChI is InChI=1S/C38H44N4O7/c43-31-12-10-29(30-11-13-34(45)40-36(30)31)32(44)22-39-16-6-2-3-7-24-19-27(21-28(20-24)37(46)47)35(26-8-4-1-5-9-26)41-38(48)49-33-23-42-17-14-25(33)15-18-42/h1,4-5,8-13,19-21,25,32-33,35,39,43-44H,2-3,6-7,14-18,22-23H2,(H,40,45)(H,41,48)(H,46,47)/t32-,33-,35?/m0/s1.

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

3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid has a molecular weight of 668.79 g/mol, XLogP of 4.88, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid is sourced from PubChem (CID 71093315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).