1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

C26H40N6O4 — CID 25168275

IUPAC1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(NC(N)=O)(C4)C3)c1OCC(C)C
InChIInChI=1S/C26H40N6O4/c1-15(2)14-36-23-20(13-28-32(23)7-6-25(4,5)30-16(3)33)22(34)29-21-18-8-17-9-19(21)12-26(10-17,11-18)31-24(27)35/h6-7,13,15,17-19,21H,8-12,14H2,1-5H3,(H,29,34)(H,30,33)(H3,27,31,35)/b7-6+
InChIKeyLVCUTIWXYOAGKB-VOTSOKGWSA-N
MW500.64 g/mol
LogP2.65
Rot. Bonds9

About 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (PubChem CID 25168275) has the molecular formula C26H40N6O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
PubChem CID25168275
Molecular FormulaC26H40N6O4
Molecular Weight500.64 g/mol
Exact Mass500.31
IUPAC Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(NC(N)=O)(C4)C3)c1OCC(C)C
InChIInChI=1S/C26H40N6O4/c1-15(2)14-36-23-20(13-28-32(23)7-6-25(4,5)30-16(3)33)22(34)29-21-18-8-17-9-19(21)12-26(10-17,11-18)31-24(27)35/h6-7,13,15,17-19,21H,8-12,14H2,1-5H3,(H,29,34)(H,30,33)(H3,27,31,35)/b7-6+
InChIKeyLVCUTIWXYOAGKB-VOTSOKGWSA-N
XLogP2.65
TPSA140.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (CID 25168275) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(NC(N)=O)(C4)C3)c1OCC(C)C.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The InChIKey is LVCUTIWXYOAGKB-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H40N6O4/c1-15(2)14-36-23-20(13-28-32(23)7-6-25(4,5)30-16(3)33)22(34)29-21-18-8-17-9-19(21)12-26(10-17,11-18)31-24(27)35/h6-7,13,15,17-19,21H,8-12,14H2,1-5H3,(H,29,34)(H,30,33)(H3,27,31,35)/b7-6+.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 25168275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).