3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide

C30H33N5O4 — CID 123363192

About 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide

3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide (PubChem CID 123363192) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
• PubChem CID: 123363192
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
• SMILES: CC(=O)C(/N=N/c1cccc(C(N)=O)c1)C(=O)Nc1cccc(NC(=O)C(C)(C)CC(C)c2ccccc2)c1
• InChI: InChI=1S/C30H33N5O4/c1-19(21-10-6-5-7-11-21)18-30(3,4)29(39)33-24-14-9-13-23(17-24)32-28(38)26(20(2)36)35-34-25-15-8-12-22(16-25)27(31)37/h5-17,19,26H,18H2,1-4H3,(H2,31,37)(H,32,38)(H,33,39)/b35-34+
• InChIKey: VSNUAACGRIILKQ-XAHDOWKMSA-N
• XLogP: 5.62
• TPSA: 143.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide?

The IUPAC name of 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide (CID 123363192) is 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide.

What is the SMILES notation for 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide?

The canonical SMILES for 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide is CC(=O)C(/N=N/c1cccc(C(N)=O)c1)C(=O)Nc1cccc(NC(=O)C(C)(C)CC(C)c2ccccc2)c1.

What is the InChIKey of 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide?

The InChIKey is VSNUAACGRIILKQ-XAHDOWKMSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-19(21-10-6-5-7-11-21)18-30(3,4)29(39)33-24-14-9-13-23(17-24)32-28(38)26(20(2)36)35-34-25-15-8-12-22(16-25)27(31)37/h5-17,19,26H,18H2,1-4H3,(H2,31,37)(H,32,38)(H,33,39)/b35-34+.

What are the key properties of 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide?

3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide has a molecular weight of 527.63 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide is sourced from PubChem (CID 123363192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).