[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate

C24H33N3O5 — CID 41082482

IUPAC[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate
SMILESCOc1ccc(CCn2c(C)cc(C(=O)COC(=O)[C@@H](CC(C)C)NC(N)=O)c2C)cc1
InChIInChI=1S/C24H33N3O5/c1-15(2)12-21(26-24(25)30)23(29)32-14-22(28)20-13-16(3)27(17(20)4)11-10-18-6-8-19(31-5)9-7-18/h6-9,13,15,21H,10-12,14H2,1-5H3,(H3,25,26,30)/t21-/m1/s1
InChIKeyORXBEZYGWLHDJG-OAQYLSRUSA-N
MW443.54 g/mol
LogP3.17
Rot. Bonds11

About [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate

[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate (PubChem CID 41082482) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate.

Molecular Properties

Compound Name[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate
PubChem CID41082482
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate
SMILESCOc1ccc(CCn2c(C)cc(C(=O)COC(=O)[C@@H](CC(C)C)NC(N)=O)c2C)cc1
InChIInChI=1S/C24H33N3O5/c1-15(2)12-21(26-24(25)30)23(29)32-14-22(28)20-13-16(3)27(17(20)4)11-10-18-6-8-19(31-5)9-7-18/h6-9,13,15,21H,10-12,14H2,1-5H3,(H3,25,26,30)/t21-/m1/s1
InChIKeyORXBEZYGWLHDJG-OAQYLSRUSA-N
XLogP3.17
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
CID 4218033
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796265
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate
CID 16576106
2-O-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504967
2-[2-(hydroxymethyl)phenoxy]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 78880777
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 35335766
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6516797
2-(4-chlorophenyl)sulfanyl-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7892267
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952215
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 9248894
[2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8694845
1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717676

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate?
The IUPAC name of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate (CID 41082482) is [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate.
What is the SMILES notation for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate?
The canonical SMILES for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate is COc1ccc(CCn2c(C)cc(C(=O)COC(=O)[C@@H](CC(C)C)NC(N)=O)c2C)cc1.
What is the InChIKey of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate?
The InChIKey is ORXBEZYGWLHDJG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-15(2)12-21(26-24(25)30)23(29)32-14-22(28)20-13-16(3)27(17(20)4)11-10-18-6-8-19(31-5)9-7-18/h6-9,13,15,21H,10-12,14H2,1-5H3,(H3,25,26,30)/t21-/m1/s1.
What are the key properties of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate?
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate has a molecular weight of 443.54 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate is sourced from PubChem (CID 41082482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).