2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide

C18H29N3O4S — CID 8683071

IUPAC2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)CC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C18H29N3O4S/c1-5-19-18(23)11-20(6-2)10-17(22)16-9-13(3)21(14(16)4)15-7-8-26(24,25)12-15/h9,15H,5-8,10-12H2,1-4H3,(H,19,23)/t15-/m0/s1
InChIKeyIDAOWKXKAJNWDH-HNNXBMFYSA-N
MW383.51 g/mol
LogP1.11
Rot. Bonds8

About 2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide

2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide (PubChem CID 8683071) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide
PubChem CID8683071
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)CC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C18H29N3O4S/c1-5-19-18(23)11-20(6-2)10-17(22)16-9-13(3)21(14(16)4)15-7-8-26(24,25)12-15/h9,15H,5-8,10-12H2,1-4H3,(H,19,23)/t15-/m0/s1
InChIKeyIDAOWKXKAJNWDH-HNNXBMFYSA-N
XLogP1.11
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide?
The IUPAC name of 2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide (CID 8683071) is 2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide?
The canonical SMILES for 2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide is CCNC(=O)CN(CC)CC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide?
The InChIKey is IDAOWKXKAJNWDH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-5-19-18(23)11-20(6-2)10-17(22)16-9-13(3)21(14(16)4)15-7-8-26(24,25)12-15/h9,15H,5-8,10-12H2,1-4H3,(H,19,23)/t15-/m0/s1.
What are the key properties of 2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide?
2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide has a molecular weight of 383.51 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide is sourced from PubChem (CID 8683071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).