[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate

C20H27N3O4S — CID 4218033

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
SMILESCc1cc(C(=O)COC(=O)C(CC(C)C)NC(N)=O)c(C)n1Cc1cccs1
InChIInChI=1S/C20H27N3O4S/c1-12(2)8-17(22-20(21)26)19(25)27-11-18(24)16-9-13(3)23(14(16)4)10-15-6-5-7-28-15/h5-7,9,12,17H,8,10-11H2,1-4H3,(H3,21,22,26)
InChIKeyYWGOHBCQSAQUPA-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.02
Rot. Bonds9

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate (PubChem CID 4218033) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
PubChem CID4218033
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
SMILESCc1cc(C(=O)COC(=O)C(CC(C)C)NC(N)=O)c(C)n1Cc1cccs1
InChIInChI=1S/C20H27N3O4S/c1-12(2)8-17(22-20(21)26)19(25)27-11-18(24)16-9-13(3)23(14(16)4)10-15-6-5-7-28-15/h5-7,9,12,17H,8,10-11H2,1-4H3,(H3,21,22,26)
InChIKeyYWGOHBCQSAQUPA-UHFFFAOYSA-N
XLogP3.02
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.02
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] 4-methylbenzoate
CID 7696110
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 41082482
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7716962
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659559
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535489
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
2-(2-chlorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4851424
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605965
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490880
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 2508883
1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2574513

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate (CID 4218033) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate is Cc1cc(C(=O)COC(=O)C(CC(C)C)NC(N)=O)c(C)n1Cc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate?
The InChIKey is YWGOHBCQSAQUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-12(2)8-17(22-20(21)26)19(25)27-11-18(24)16-9-13(3)23(14(16)4)10-15-6-5-7-28-15/h5-7,9,12,17H,8,10-11H2,1-4H3,(H3,21,22,26).
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate has a molecular weight of 405.52 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate is sourced from PubChem (CID 4218033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).