[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C17H27N3O4S — CID 8580183

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)OCC(=O)c1cc(C)n(C(C)C)c1C
InChIInChI=1S/C17H27N3O4S/c1-10(2)20-11(3)8-13(12(20)4)15(21)9-24-16(22)14(6-7-25-5)19-17(18)23/h8,10,14H,6-7,9H2,1-5H3,(H3,18,19,23)/t14-/m1/s1
InChIKeyUAKZJFDWOHNQJI-CQSZACIVSA-N
MW369.49 g/mol
LogP2.20
Rot. Bonds9

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8580183) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8580183
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)OCC(=O)c1cc(C)n(C(C)C)c1C
InChIInChI=1S/C17H27N3O4S/c1-10(2)20-11(3)8-13(12(20)4)15(21)9-24-16(22)14(6-7-25-5)19-17(18)23/h8,10,14H,6-7,9H2,1-5H3,(H3,18,19,23)/t14-/m1/s1
InChIKeyUAKZJFDWOHNQJI-CQSZACIVSA-N
XLogP2.20
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580224
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580154
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507434
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757761
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
[2-(4-ethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580195
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580306
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620643
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580192
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569974
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7978067

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8580183) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@@H](NC(N)=O)C(=O)OCC(=O)c1cc(C)n(C(C)C)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is UAKZJFDWOHNQJI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-10(2)20-11(3)8-13(12(20)4)15(21)9-24-16(22)14(6-7-25-5)19-17(18)23/h8,10,14H,6-7,9H2,1-5H3,(H3,18,19,23)/t14-/m1/s1.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 369.49 g/mol, XLogP of 2.20, 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-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8580183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).