[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

C20H25N3O4 — CID 8887652

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCCn1c(C)cc(C(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)c1C
InChIInChI=1S/C20H25N3O4/c1-5-23-13(2)11-17(15(23)4)18(24)12-27-19(25)14(3)21-20(26)22-16-9-7-6-8-10-16/h6-11,14H,5,12H2,1-4H3,(H2,21,22,26)/t14-/m0/s1
InChIKeyUIIWCXXZGRQOPG-AWEZNQCLSA-N
MW371.44 g/mol
LogP3.06
Rot. Bonds7

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887652) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887652
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCCn1c(C)cc(C(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)c1C
InChIInChI=1S/C20H25N3O4/c1-5-23-13(2)11-17(15(23)4)18(24)12-27-19(25)14(3)21-20(26)22-16-9-7-6-8-10-16/h6-11,14H,5,12H2,1-4H3,(H2,21,22,26)/t14-/m0/s1
InChIKeyUIIWCXXZGRQOPG-AWEZNQCLSA-N
XLogP3.06
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616920
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888846
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887314
[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887345
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18280280
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887341
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887138
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887574
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684376
2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
CID 119349121
ethyl 2-[[2-(phenylcarbamoylamino)acetyl]amino]propanoate
CID 61381164

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887652) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is CCn1c(C)cc(C(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is UIIWCXXZGRQOPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-5-23-13(2)11-17(15(23)4)18(24)12-27-19(25)14(3)21-20(26)22-16-9-7-6-8-10-16/h6-11,14H,5,12H2,1-4H3,(H2,21,22,26)/t14-/m0/s1.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 371.44 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).