(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide

C24H25F2N3O4 — CID 69214773

About (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide

(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide (PubChem CID 69214773) has the molecular formula C24H25F2N3O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide
• PubChem CID: 69214773
• Molecular Formula: C24H25F2N3O4
• Molecular Weight: 457.48 g/mol
• Exact Mass: 457.18
• IUPAC Name: (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide
• SMILES: C[C@H](N)C(=O)N(C(=O)[C@@H](O)c1cc(F)cc(F)c1)[C@H]1C=CC[C@@H](c2ccccc2)N(C)C1=O
• InChI: InChI=1S/C24H25F2N3O4/c1-14(27)22(31)29(24(33)21(30)16-11-17(25)13-18(26)12-16)20-10-6-9-19(28(2)23(20)32)15-7-4-3-5-8-15/h3-8,10-14,19-21,30H,9,27H2,1-2H3/t14-,19-,20-,21-/m0/s1
• InChIKey: SGPYMJDLSBXKGF-CXTHYWKRSA-N
• XLogP: 2.23
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide (CID 69214773) is (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide is C[C@H](N)C(=O)N(C(=O)[C@@H](O)c1cc(F)cc(F)c1)[C@H]1C=CC[C@@H](c2ccccc2)N(C)C1=O.

What is the InChIKey of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide?

The InChIKey is SGPYMJDLSBXKGF-CXTHYWKRSA-N. The full InChI is InChI=1S/C24H25F2N3O4/c1-14(27)22(31)29(24(33)21(30)16-11-17(25)13-18(26)12-16)20-10-6-9-19(28(2)23(20)32)15-7-4-3-5-8-15/h3-8,10-14,19-21,30H,9,27H2,1-2H3/t14-,19-,20-,21-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide?

(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide has a molecular weight of 457.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide is sourced from PubChem (CID 69214773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).