5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid

C39H42BrClFN3O6 — CID 90949103

About 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid

5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid (PubChem CID 90949103) has the molecular formula C39H42BrClFN3O6 and a molecular weight of 783.14 g/mol. Its IUPAC name is 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid
• PubChem CID: 90949103
• Molecular Formula: C39H42BrClFN3O6
• Molecular Weight: 783.14 g/mol
• Exact Mass: 781.19
• IUPAC Name: 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid
• SMILES: O=C(O)C(O)C(=O)CCN1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(CCc3ccccc3Cl)C3CC3)[C@@H](C1)N2
• InChI: InChI=1S/C39H42BrClFN3O6/c40-31-14-11-27(42)20-35(31)51-19-3-4-24-7-9-25(10-8-24)30-21-28-22-44(17-16-34(46)37(47)39(49)50)23-33(43-28)36(30)38(48)45(29-12-13-29)18-15-26-5-1-2-6-32(26)41/h1-2,5-11,14,20,28-29,33,37,43,47H,3-4,12-13,15-19,21-23H2,(H,49,50)/t28-,33-,37?/m1/s1
• InChIKey: DQUSEDQGUFOLQK-UXHTYNEZSA-N
• XLogP: 5.69
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.14
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid?

The IUPAC name of 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid (CID 90949103) is 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid.

What is the SMILES notation for 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid?

The canonical SMILES for 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid is O=C(O)C(O)C(=O)CCN1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(CCc3ccccc3Cl)C3CC3)[C@@H](C1)N2.

What is the InChIKey of 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid?

The InChIKey is DQUSEDQGUFOLQK-UXHTYNEZSA-N. The full InChI is InChI=1S/C39H42BrClFN3O6/c40-31-14-11-27(42)20-35(31)51-19-3-4-24-7-9-25(10-8-24)30-21-28-22-44(17-16-34(46)37(47)39(49)50)23-33(43-28)36(30)38(48)45(29-12-13-29)18-15-26-5-1-2-6-32(26)41/h1-2,5-11,14,20,28-29,33,37,43,47H,3-4,12-13,15-19,21-23H2,(H,49,50)/t28-,33-,37?/m1/s1.

What are the key properties of 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid?

5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid has a molecular weight of 783.14 g/mol, XLogP of 5.69, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid is sourced from PubChem (CID 90949103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).