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

C30H37F2N3O3 — CID 57487540

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

2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 57487540) has the molecular formula C30H37F2N3O3 and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 57487540
• Molecular Formula: C30H37F2N3O3
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.28
• IUPAC Name: 2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CCCCn1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)cc1=O
• InChI: InChI=1S/C30H37F2N3O3/c1-3-5-10-35-11-9-22(17-30(35)38)16-29(37)34-27(15-24-13-25(31)18-26(32)14-24)28(36)20-33-19-23-8-6-7-21(4-2)12-23/h6-9,11-14,17-18,27-28,33,36H,3-5,10,15-16,19-20H2,1-2H3,(H,34,37)/t27-,28-/m0/s1
• InChIKey: IHPWKBXPLCIWLU-NSOVKSMOSA-N
• XLogP: 3.91
• TPSA: 83.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide (CID 57487540) is 2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide.

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

The canonical SMILES for 2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide is CCCCn1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)cc1=O.

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

The InChIKey is IHPWKBXPLCIWLU-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H37F2N3O3/c1-3-5-10-35-11-9-22(17-30(35)38)16-29(37)34-27(15-24-13-25(31)18-26(32)14-24)28(36)20-33-19-23-8-6-7-21(4-2)12-23/h6-9,11-14,17-18,27-28,33,36H,3-5,10,15-16,19-20H2,1-2H3,(H,34,37)/t27-,28-/m0/s1.

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

2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 525.64 g/mol, XLogP of 3.91, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 57487540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).