[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

C26H32N2O5 — CID 3963302

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESCc1cc(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1Cc1ccco1
InChIInChI=1S/C26H32N2O5/c1-16-6-22(17(2)28(16)14-21-4-3-5-32-21)23(29)15-33-24(30)13-27-25(31)26-10-18-7-19(11-26)9-20(8-18)12-26/h3-6,18-20H,7-15H2,1-2H3,(H,27,31)
InChIKeyKVCKGZKCTLJKDE-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.80
Rot. Bonds8

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 3963302) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID3963302
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESCc1cc(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1Cc1ccco1
InChIInChI=1S/C26H32N2O5/c1-16-6-22(17(2)28(16)14-21-4-3-5-32-21)23(29)15-33-24(30)13-27-25(31)26-10-18-7-19(11-26)9-20(8-18)12-26/h3-6,18-20H,7-15H2,1-2H3,(H,27,31)
InChIKeyKVCKGZKCTLJKDE-UHFFFAOYSA-N
XLogP3.80
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate with MolForge

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190863
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4785147
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4682794
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4652121
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 29406153
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590398
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2659530
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654151
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2659430
(2-oxo-2-thiophen-2-ylethyl) 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731692
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 3332687

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (CID 3963302) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is Cc1cc(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is KVCKGZKCTLJKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-16-6-22(17(2)28(16)14-21-4-3-5-32-21)23(29)15-33-24(30)13-27-25(31)26-10-18-7-19(11-26)9-20(8-18)12-26/h3-6,18-20H,7-15H2,1-2H3,(H,27,31).
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 452.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 3963302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).