ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate

C33H37F3N4O4 — CID 178070212

About ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate

ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate (PubChem CID 178070212) has the molecular formula C33H37F3N4O4 and a molecular weight of 610.68 g/mol. Its IUPAC name is ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate
• PubChem CID: 178070212
• Molecular Formula: C33H37F3N4O4
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.28
• IUPAC Name: ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(CC(C)C)C(=O)Nc1ccc2c(n1)CNC2)c1cc(-c2c(C)cc(F)cc2C)cc(F)c1F
• InChI: InChI=1S/C33H37F3N4O4/c1-6-44-29(41)14-26(23-12-21(13-25(35)31(23)36)30-18(4)10-22(34)11-19(30)5)39-32(42)24(9-17(2)3)33(43)40-28-8-7-20-15-37-16-27(20)38-28/h7-8,10-13,17,24,26,37H,6,9,14-16H2,1-5H3,(H,39,42)(H,38,40,43)/t24?,26-/m0/s1
• InChIKey: GMSABICBJCKHFM-JKGBFCRXSA-N
• XLogP: 5.80
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate?

The IUPAC name of ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate (CID 178070212) is ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate.

What is the SMILES notation for ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate?

The canonical SMILES for ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)C(=O)Nc1ccc2c(n1)CNC2)c1cc(-c2c(C)cc(F)cc2C)cc(F)c1F.

What is the InChIKey of ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate?

The InChIKey is GMSABICBJCKHFM-JKGBFCRXSA-N. The full InChI is InChI=1S/C33H37F3N4O4/c1-6-44-29(41)14-26(23-12-21(13-25(35)31(23)36)30-18(4)10-22(34)11-19(30)5)39-32(42)24(9-17(2)3)33(43)40-28-8-7-20-15-37-16-27(20)38-28/h7-8,10-13,17,24,26,37H,6,9,14-16H2,1-5H3,(H,39,42)(H,38,40,43)/t24?,26-/m0/s1.

What are the key properties of ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate?

ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate has a molecular weight of 610.68 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 178070212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).