2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide

C35H35F2N3O5 — CID 169232052

About 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide

2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide (PubChem CID 169232052) has the molecular formula C35H35F2N3O5 and a molecular weight of 615.68 g/mol. Its IUPAC name is 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide
• PubChem CID: 169232052
• Molecular Formula: C35H35F2N3O5
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.25
• IUPAC Name: 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide
• SMILES: Cc1ccc(C[C@H](CC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)C(=O)N2C[C@]3(C[C@H]2C=O)C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C35H35F2N3O5/c1-20(2)31(39-32(43)30-26(36)8-6-9-27(30)37)29(42)16-23(15-22-13-11-21(3)12-14-22)33(44)40-19-35(17-24(40)18-41)25-7-4-5-10-28(25)38-34(35)45/h4-14,18,20,23-24,31H,15-17,19H2,1-3H3,(H,38,45)(H,39,43)/t23-,24+,31+,35+/m1/s1
• InChIKey: FNWBZXGPNKXMDK-VHCVIXOMSA-N
• XLogP: 4.54
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide?

The IUPAC name of 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide (CID 169232052) is 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide is Cc1ccc(C[C@H](CC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)C(=O)N2C[C@]3(C[C@H]2C=O)C(=O)Nc2ccccc23)cc1.

What is the InChIKey of 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide?

The InChIKey is FNWBZXGPNKXMDK-VHCVIXOMSA-N. The full InChI is InChI=1S/C35H35F2N3O5/c1-20(2)31(39-32(43)30-26(36)8-6-9-27(30)37)29(42)16-23(15-22-13-11-21(3)12-14-22)33(44)40-19-35(17-24(40)18-41)25-7-4-5-10-28(25)38-34(35)45/h4-14,18,20,23-24,31H,15-17,19H2,1-3H3,(H,38,45)(H,39,43)/t23-,24+,31+,35+/m1/s1.

What are the key properties of 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide?

2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide has a molecular weight of 615.68 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[(3S,6R)-7-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-6-[(4-methylphenyl)methyl]-4,7-dioxoheptan-3-yl]benzamide is sourced from PubChem (CID 169232052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).