[4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

C32H43N5O6 — CID 25167876

About [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

[4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (PubChem CID 25167876) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.

Molecular Properties

• Compound Name: [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
• PubChem CID: 25167876
• Molecular Formula: C32H43N5O6
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.32
• IUPAC Name: [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
• SMILES: CC(C)COc1c(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)cnn1/C=C/C(C)(C)NC(=O)COc1ccccc1
• InChI: InChI=1S/C32H43N5O6/c1-20(2)18-42-29-25(28(39)35-27-22-12-21-13-23(27)16-32(14-21,15-22)43-30(33)40)17-34-37(29)11-10-31(3,4)36-26(38)19-41-24-8-6-5-7-9-24/h5-11,17,20-23,27H,12-16,18-19H2,1-4H3,(H2,33,40)(H,35,39)(H,36,38)/b11-10+
• InChIKey: LLDFTIJFHZBVNS-ZHACJKMWSA-N
• XLogP: 4.13
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?

The IUPAC name of [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (CID 25167876) is [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.

What is the SMILES notation for [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?

The canonical SMILES for [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is CC(C)COc1c(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)cnn1/C=C/C(C)(C)NC(=O)COc1ccccc1.

What is the InChIKey of [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?

The InChIKey is LLDFTIJFHZBVNS-ZHACJKMWSA-N. The full InChI is InChI=1S/C32H43N5O6/c1-20(2)18-42-29-25(28(39)35-27-22-12-21-13-23(27)16-32(14-21,15-22)43-30(33)40)17-34-37(29)11-10-31(3,4)36-26(38)19-41-24-8-6-5-7-9-24/h5-11,17,20-23,27H,12-16,18-19H2,1-4H3,(H2,33,40)(H,35,39)(H,36,38)/b11-10+.

What are the key properties of [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?

[4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate has a molecular weight of 593.73 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is sourced from PubChem (CID 25167876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).