methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

C26H39N5O4 — CID 71272962

IUPACmethyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)c1C(C)C
InChIInChI=1S/C26H39N5O4/c1-15(2)22-20(14-27-31(22)8-7-25(4,5)30-24(34)35-6)23(33)28-21-18-9-17-10-19(21)13-26(11-17,12-18)29-16(3)32/h7-8,14-15,17-19,21H,9-13H2,1-6H3,(H,28,33)(H,29,32)(H,30,34)/b8-7+
InChIKeySBENXLAAOPYWSN-BQYQJAHWSA-N
MW485.63 g/mol
LogP3.42
Rot. Bonds7

About methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 71272962) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
PubChem CID71272962
Molecular FormulaC26H39N5O4
Molecular Weight485.63 g/mol
Exact Mass485.30
IUPAC Namemethyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)c1C(C)C
InChIInChI=1S/C26H39N5O4/c1-15(2)22-20(14-27-31(22)8-7-25(4,5)30-24(34)35-6)23(33)28-21-18-9-17-10-19(21)13-26(11-17,12-18)29-16(3)32/h7-8,14-15,17-19,21H,9-13H2,1-6H3,(H,28,33)(H,29,32)(H,30,34)/b8-7+
InChIKeySBENXLAAOPYWSN-BQYQJAHWSA-N
XLogP3.42
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 71272962) is methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)c1C(C)C.
What is the InChIKey of methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is SBENXLAAOPYWSN-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-15(2)22-20(14-27-31(22)8-7-25(4,5)30-24(34)35-6)23(33)28-21-18-9-17-10-19(21)13-26(11-17,12-18)29-16(3)32/h7-8,14-15,17-19,21H,9-13H2,1-6H3,(H,28,33)(H,29,32)(H,30,34)/b8-7+.
What are the key properties of methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 485.63 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 71272962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).