[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate

C28H43N5O5 — CID 25167608

About [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate

[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate (PubChem CID 25167608) has the molecular formula C28H43N5O5 and a molecular weight of 529.68 g/mol. Its IUPAC name is [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
• PubChem CID: 25167608
• Molecular Formula: C28H43N5O5
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.33
• IUPAC Name: [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(C)=O)c1OCC(C)C)C(C3)C2
• InChI: InChI=1S/C28H43N5O5/c1-17(2)15-37-25-22(14-30-33(25)8-7-27(4,5)32-18(3)34)24(35)31-23-20-9-19-10-21(23)13-28(11-19,12-20)16-38-26(36)29-6/h7-8,14,17,19-21,23H,9-13,15-16H2,1-6H3,(H,29,36)(H,31,35)(H,32,34)/b8-7+
• InChIKey: GBUTXGOGPZNTAX-BQYQJAHWSA-N
• XLogP: 3.58
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate?

The IUPAC name of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate (CID 25167608) is [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate.

What is the SMILES notation for [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate?

The canonical SMILES for [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate is CNC(=O)OCC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(C)=O)c1OCC(C)C)C(C3)C2.

What is the InChIKey of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate?

The InChIKey is GBUTXGOGPZNTAX-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H43N5O5/c1-17(2)15-37-25-22(14-30-33(25)8-7-27(4,5)32-18(3)34)24(35)31-23-20-9-19-10-21(23)13-28(11-19,12-20)16-38-26(36)29-6/h7-8,14,17,19-21,23H,9-13,15-16H2,1-6H3,(H,29,36)(H,31,35)(H,32,34)/b8-7+.

What are the key properties of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate?

[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate has a molecular weight of 529.68 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate is sourced from PubChem (CID 25167608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).