6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid

C30H47N3O4 — CID 73061257

About 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid

6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid (PubChem CID 73061257) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid
• PubChem CID: 73061257
• Molecular Formula: C30H47N3O4
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.36
• IUPAC Name: 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid
• SMILES: CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C30H47N3O4/c1-19(2)23(18-20(3)17-21(4)28(36)37)33(11)27(35)25(29(5,6)7)32-26(34)24(31-10)30(8,9)22-15-13-12-14-16-22/h12-19,23-25,31H,1-11H3,(H,32,34)(H,36,37)
• InChIKey: QDZUHUOQKXBJJV-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid?

The IUPAC name of 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid (CID 73061257) is 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid.

What is the SMILES notation for 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid?

The canonical SMILES for 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid is CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid?

The InChIKey is QDZUHUOQKXBJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O4/c1-19(2)23(18-20(3)17-21(4)28(36)37)33(11)27(35)25(29(5,6)7)32-26(34)24(31-10)30(8,9)22-15-13-12-14-16-22/h12-19,23-25,31H,1-11H3,(H,32,34)(H,36,37).

What are the key properties of 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid?

6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid has a molecular weight of 513.72 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid is sourced from PubChem (CID 73061257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).