[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

C25H32N8O5 — CID 146349012

About [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146349012) has the molecular formula C25H32N8O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• PubChem CID: 146349012
• Molecular Formula: C25H32N8O5
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.25
• IUPAC Name: [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• SMILES: CC(C)Cc1ncnc2nc(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)O)c3=O)[nH]c12
• InChI: InChI=1S/C25H32N8O5/c1-15(2)12-18-21-22(27-14-26-18)31-19(30-21)13-33-11-7-9-17(24(33)36)28-23(35)16(29-25(37)38)8-5-6-10-20(34)32(3)4/h6-7,9-11,14-16,29H,5,8,12-13H2,1-4H3,(H,28,35)(H,37,38)(H,26,27,30,31)/b10-6+/t16-/m0/s1
• InChIKey: SDFQLQRVKIMRRI-DHINHOHASA-N
• XLogP: 1.76
• TPSA: 175.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146349012) is [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is CC(C)Cc1ncnc2nc(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)O)c3=O)[nH]c12.

What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The InChIKey is SDFQLQRVKIMRRI-DHINHOHASA-N. The full InChI is InChI=1S/C25H32N8O5/c1-15(2)12-18-21-22(27-14-26-18)31-19(30-21)13-33-11-7-9-17(24(33)36)28-23(35)16(29-25(37)38)8-5-6-10-20(34)32(3)4/h6-7,9-11,14-16,29H,5,8,12-13H2,1-4H3,(H,28,35)(H,37,38)(H,26,27,30,31)/b10-6+/t16-/m0/s1.

What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 524.58 g/mol, XLogP of 1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146349012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).