4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide

C33H39F2N3O4 — CID 10167084

About 4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide

4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide (PubChem CID 10167084) has the molecular formula C33H39F2N3O4 and a molecular weight of 579.69 g/mol. Its IUPAC name is 4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide
• PubChem CID: 10167084
• Molecular Formula: C33H39F2N3O4
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.29
• IUPAC Name: 4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC(=O)c2cc(C)c(C)cc2NC(C)=O)c1
• InChI: InChI=1S/C33H39F2N3O4/c1-5-23-7-6-8-24(13-23)18-36-19-32(41)30(16-25-14-26(34)17-27(35)15-25)38-33(42)10-9-31(40)28-11-20(2)21(3)12-29(28)37-22(4)39/h6-8,11-15,17,30,32,36,41H,5,9-10,16,18-19H2,1-4H3,(H,37,39)(H,38,42)/t30-,32+/m0/s1
• InChIKey: QWZXPCIONIFHNI-XDFJSJKPSA-N
• XLogP: 4.94
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide (CID 10167084) is 4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide.

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

The canonical SMILES for 4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC(=O)c2cc(C)c(C)cc2NC(C)=O)c1.

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

The InChIKey is QWZXPCIONIFHNI-XDFJSJKPSA-N. The full InChI is InChI=1S/C33H39F2N3O4/c1-5-23-7-6-8-24(13-23)18-36-19-32(41)30(16-25-14-26(34)17-27(35)15-25)38-33(42)10-9-31(40)28-11-20(2)21(3)12-29(28)37-22(4)39/h6-8,11-15,17,30,32,36,41H,5,9-10,16,18-19H2,1-4H3,(H,37,39)(H,38,42)/t30-,32+/m0/s1.

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

4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide has a molecular weight of 579.69 g/mol, XLogP of 4.94, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide is sourced from PubChem (CID 10167084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).