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

C39H40BrF4N3O6 — CID 90842299

About 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-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-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid (PubChem CID 90842299) has the molecular formula C39H40BrF4N3O6 and a molecular weight of 802.66 g/mol. Its IUPAC name is 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-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-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid
• PubChem CID: 90842299
• Molecular Formula: C39H40BrF4N3O6
• Molecular Weight: 802.66 g/mol
• Exact Mass: 801.20
• IUPAC Name: 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-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(Cc3cccc(C(F)(F)F)c3)C3CC3)[C@@H](C1)N2
• InChI: InChI=1S/C39H40BrF4N3O6/c40-31-13-10-27(41)18-34(31)53-16-2-4-23-6-8-25(9-7-23)30-19-28-21-46(15-14-33(48)36(49)38(51)52)22-32(45-28)35(30)37(50)47(29-11-12-29)20-24-3-1-5-26(17-24)39(42,43)44/h1,3,5-10,13,17-18,28-29,32,36,45,49H,2,4,11-12,14-16,19-22H2,(H,51,52)/t28-,32-,36?/m1/s1
• InChIKey: HBNALYFOFMPUPJ-HBMJYYOESA-N
• XLogP: 6.01
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.66
LogP ≤ 5	6.01
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-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-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-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid (CID 90842299) is 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-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-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-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-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-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(Cc3cccc(C(F)(F)F)c3)C3CC3)[C@@H](C1)N2.

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

The InChIKey is HBNALYFOFMPUPJ-HBMJYYOESA-N. The full InChI is InChI=1S/C39H40BrF4N3O6/c40-31-13-10-27(41)18-34(31)53-16-2-4-23-6-8-25(9-7-23)30-19-28-21-46(15-14-33(48)36(49)38(51)52)22-32(45-28)35(30)37(50)47(29-11-12-29)20-24-3-1-5-26(17-24)39(42,43)44/h1,3,5-10,13,17-18,28-29,32,36,45,49H,2,4,11-12,14-16,19-22H2,(H,51,52)/t28-,32-,36?/m1/s1.

What are the key properties of 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-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-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid has a molecular weight of 802.66 g/mol, XLogP of 6.01, 15 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-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid is sourced from PubChem (CID 90842299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).