2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide

C32H44F2N4O4 — CID 91050922

About 2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide

2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 91050922) has the molecular formula C32H44F2N4O4 and a molecular weight of 586.72 g/mol. Its IUPAC name is 2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 91050922
• Molecular Formula: C32H44F2N4O4
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.33
• IUPAC Name: 2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CCCCN1C(=O)C(=O)N(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)CC1C(C)C
• InChI: InChI=1S/C32H44F2N4O4/c1-5-7-11-38-28(21(3)4)19-37(31(41)32(38)42)20-30(40)36-27(15-24-13-25(33)16-26(34)14-24)29(39)18-35-17-23-10-8-9-22(6-2)12-23/h8-10,12-14,16,21,27-29,35,39H,5-7,11,15,17-20H2,1-4H3,(H,36,40)/t27-,28?,29+/m0/s1
• InChIKey: PMIIMSZALCGEDS-ATQGWHGASA-N
• XLogP: 3.20
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide (CID 91050922) is 2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide.

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

The canonical SMILES for 2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide is CCCCN1C(=O)C(=O)N(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)CC1C(C)C.

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

The InChIKey is PMIIMSZALCGEDS-ATQGWHGASA-N. The full InChI is InChI=1S/C32H44F2N4O4/c1-5-7-11-38-28(21(3)4)19-37(31(41)32(38)42)20-30(40)36-27(15-24-13-25(33)16-26(34)14-24)29(39)18-35-17-23-10-8-9-22(6-2)12-23/h8-10,12-14,16,21,27-29,35,39H,5-7,11,15,17-20H2,1-4H3,(H,36,40)/t27-,28?,29+/m0/s1.

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

2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 586.72 g/mol, XLogP of 3.20, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 91050922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).