5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid

C38H39ClF3N3O5 — CID 69304562

About 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid

5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid (PubChem CID 69304562) has the molecular formula C38H39ClF3N3O5 and a molecular weight of 710.19 g/mol. Its IUPAC name is 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
• PubChem CID: 69304562
• Molecular Formula: C38H39ClF3N3O5
• Molecular Weight: 710.19 g/mol
• Exact Mass: 709.25
• IUPAC Name: 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
• InChI: InChI=1S/C38H39ClF3N3O5/c39-29-7-2-1-6-25(29)20-45(27-14-15-27)38(49)35-28(19-26-21-44(22-32(35)43-26)33(46)8-3-9-34(47)48)24-12-10-23(11-13-24)5-4-18-50-37-31(41)17-16-30(40)36(37)42/h1-2,6-7,10-13,16-17,26-27,32,43H,3-5,8-9,14-15,18-22H2,(H,47,48)
• InChIKey: SNWSRJWAHLZFJL-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.19
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid (CID 69304562) is 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2.

What is the InChIKey of 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?

The InChIKey is SNWSRJWAHLZFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClF3N3O5/c39-29-7-2-1-6-25(29)20-45(27-14-15-27)38(49)35-28(19-26-21-44(22-32(35)43-26)33(46)8-3-9-34(47)48)24-12-10-23(11-13-24)5-4-18-50-37-31(41)17-16-30(40)36(37)42/h1-2,6-7,10-13,16-17,26-27,32,43H,3-5,8-9,14-15,18-22H2,(H,47,48).

What are the key properties of 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?

5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid has a molecular weight of 710.19 g/mol, XLogP of 6.54, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 69304562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).