N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C29H29F2N3O4 — CID 69025655

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 69025655) has the molecular formula C29H29F2N3O4 and a molecular weight of 521.56 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• PubChem CID: 69025655
• Molecular Formula: C29H29F2N3O4
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C29H29F2N3O4/c1-2-18-6-5-7-19(10-18)15-32-16-26(35)25(13-20-11-21(30)14-22(31)12-20)33-27(36)17-34-28(37)23-8-3-4-9-24(23)29(34)38/h3-12,14,25-26,32,35H,2,13,15-17H2,1H3,(H,33,36)/t25-,26-/m0/s1
• InChIKey: XHNJOEJSLLGVRL-UIOOFZCWSA-N
• XLogP: 3.00
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 69025655) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The InChIKey is XHNJOEJSLLGVRL-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H29F2N3O4/c1-2-18-6-5-7-19(10-18)15-32-16-26(35)25(13-20-11-21(30)14-22(31)12-20)33-27(36)17-34-28(37)23-8-3-4-9-24(23)29(34)38/h3-12,14,25-26,32,35H,2,13,15-17H2,1H3,(H,33,36)/t25-,26-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 521.56 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 69025655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).