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

C27H41N5O5 — CID 25169489

IUPACmethyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate
SMILESCOC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(C)=O)c1OCC(C)C)C(C3)C2
InChIInChI=1S/C27H41N5O5/c1-16(2)15-37-24-21(14-28-32(24)8-7-26(4,5)30-17(3)33)23(34)29-22-19-9-18-10-20(22)13-27(11-18,12-19)31-25(35)36-6/h7-8,14,16,18-20,22H,9-13,15H2,1-6H3,(H,29,34)(H,30,33)(H,31,35)/b8-7+
InChIKeyKPKMWWYVNLRWTA-BQYQJAHWSA-N
MW515.66 g/mol
LogP3.34
Rot. Bonds9

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

methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate (PubChem CID 25169489) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate
PubChem CID25169489
Molecular FormulaC27H41N5O5
Molecular Weight515.66 g/mol
Exact Mass515.31
IUPAC Namemethyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate
SMILESCOC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(C)=O)c1OCC(C)C)C(C3)C2
InChIInChI=1S/C27H41N5O5/c1-16(2)15-37-24-21(14-28-32(24)8-7-26(4,5)30-17(3)33)23(34)29-22-19-9-18-10-20(22)13-27(11-18,12-19)31-25(35)36-6/h7-8,14,16,18-20,22H,9-13,15H2,1-6H3,(H,29,34)(H,30,33)(H,31,35)/b8-7+
InChIKeyKPKMWWYVNLRWTA-BQYQJAHWSA-N
XLogP3.34
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate?
The IUPAC name of methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate (CID 25169489) is methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate.
What is the SMILES notation for methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate?
The canonical SMILES for methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate is COC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(C)=O)c1OCC(C)C)C(C3)C2.
What is the InChIKey of methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate?
The InChIKey is KPKMWWYVNLRWTA-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-16(2)15-37-24-21(14-28-32(24)8-7-26(4,5)30-17(3)33)23(34)29-22-19-9-18-10-20(22)13-27(11-18,12-19)31-25(35)36-6/h7-8,14,16,18-20,22H,9-13,15H2,1-6H3,(H,29,34)(H,30,33)(H,31,35)/b8-7+.
What are the key properties of methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate?
methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate has a molecular weight of 515.66 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate is sourced from PubChem (CID 25169489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).