4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide

C28H39N5O6 — CID 45484568

About 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide

4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide (PubChem CID 45484568) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
• PubChem CID: 45484568
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
• SMILES: CN(C)CC(=O)NCCCC(=O)Nc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
• InChI: InChI=1S/C28H39N5O6/c1-28(2,30-15-22(35)20-11-12-21(34)26-27(20)39-17-25(38)32-26)14-18-7-9-19(10-8-18)31-23(36)6-5-13-29-24(37)16-33(3)4/h7-12,22,30,34-35H,5-6,13-17H2,1-4H3,(H,29,37)(H,31,36)(H,32,38)
• InChIKey: HKBJMFYJKMLPOJ-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 152.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?

The IUPAC name of 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide (CID 45484568) is 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide.

What is the SMILES notation for 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?

The canonical SMILES for 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide is CN(C)CC(=O)NCCCC(=O)Nc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.

What is the InChIKey of 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?

The InChIKey is HKBJMFYJKMLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-28(2,30-15-22(35)20-11-12-21(34)26-27(20)39-17-25(38)32-26)14-18-7-9-19(10-8-18)31-23(36)6-5-13-29-24(37)16-33(3)4/h7-12,22,30,34-35H,5-6,13-17H2,1-4H3,(H,29,37)(H,31,36)(H,32,38).

What are the key properties of 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?

4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide has a molecular weight of 541.65 g/mol, XLogP of 1.76, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(dimethylamino)acetyl]amino]-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide is sourced from PubChem (CID 45484568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).