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

C28H43N5O4 — CID 25169491

IUPACN-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCC(=O)NCC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(C)=O)c1OCC(C)C)C(C3)C2
InChIInChI=1S/C28H43N5O4/c1-17(2)15-37-26-23(14-30-33(26)8-7-27(5,6)32-19(4)35)25(36)31-24-21-9-20-10-22(24)13-28(11-20,12-21)16-29-18(3)34/h7-8,14,17,20-22,24H,9-13,15-16H2,1-6H3,(H,29,34)(H,31,36)(H,32,35)/b8-7+
InChIKeyZSNUYQWTGUWLDH-BQYQJAHWSA-N
MW513.68 g/mol
LogP3.36
Rot. Bonds10

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

N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (PubChem CID 25169491) has the molecular formula C28H43N5O4 and a molecular weight of 513.68 g/mol. Its IUPAC name is N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
PubChem CID25169491
Molecular FormulaC28H43N5O4
Molecular Weight513.68 g/mol
Exact Mass513.33
IUPAC NameN-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCC(=O)NCC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(C)=O)c1OCC(C)C)C(C3)C2
InChIInChI=1S/C28H43N5O4/c1-17(2)15-37-26-23(14-30-33(26)8-7-27(5,6)32-19(4)35)25(36)31-24-21-9-20-10-22(24)13-28(11-20,12-21)16-29-18(3)34/h7-8,14,17,20-22,24H,9-13,15-16H2,1-6H3,(H,29,34)(H,31,36)(H,32,35)/b8-7+
InChIKeyZSNUYQWTGUWLDH-BQYQJAHWSA-N
XLogP3.36
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The IUPAC name of N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (CID 25169491) is N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is CC(=O)NCC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(C)=O)c1OCC(C)C)C(C3)C2.
What is the InChIKey of N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The InChIKey is ZSNUYQWTGUWLDH-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H43N5O4/c1-17(2)15-37-26-23(14-30-33(26)8-7-27(5,6)32-19(4)35)25(36)31-24-21-9-20-10-22(24)13-28(11-20,12-21)16-29-18(3)34/h7-8,14,17,20-22,24H,9-13,15-16H2,1-6H3,(H,29,34)(H,31,36)(H,32,35)/b8-7+.
What are the key properties of N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide has a molecular weight of 513.68 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 25169491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).