[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate

C29H40N6O4S — CID 59496042

About [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate

[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate (PubChem CID 59496042) has the molecular formula C29H40N6O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate
• PubChem CID: 59496042
• Molecular Formula: C29H40N6O4S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.28
• IUPAC Name: [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate
• SMILES: CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(COC(=O)n2ccnc2)(C4)C3)c1SC(C)C
• InChI: InChI=1S/C29H40N6O4S/c1-18(2)40-26-23(15-31-35(26)8-6-28(4,5)33-19(3)36)25(37)32-24-21-10-20-11-22(24)14-29(12-20,13-21)16-39-27(38)34-9-7-30-17-34/h6-9,15,17-18,20-22,24H,10-14,16H2,1-5H3,(H,32,37)(H,33,36)/b8-6+
• InChIKey: VTSPENBMMNCKPG-SOFGYWHQSA-N
• XLogP: 4.58
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate?

The IUPAC name of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate (CID 59496042) is [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate.

What is the SMILES notation for [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate?

The canonical SMILES for [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(COC(=O)n2ccnc2)(C4)C3)c1SC(C)C.

What is the InChIKey of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate?

The InChIKey is VTSPENBMMNCKPG-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H40N6O4S/c1-18(2)40-26-23(15-31-35(26)8-6-28(4,5)33-19(3)36)25(37)32-24-21-10-20-11-22(24)14-29(12-20,13-21)16-39-27(38)34-9-7-30-17-34/h6-9,15,17-18,20-22,24H,10-14,16H2,1-5H3,(H,32,37)(H,33,36)/b8-6+.

What are the key properties of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate?

[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate has a molecular weight of 568.74 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate is sourced from PubChem (CID 59496042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).