[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate

C17H21N3O5 — CID 3569398

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate
SMILESCc1cc(C(=O)COC(=O)C(C)NC(N)=O)c(C)n1Cc1ccco1
InChIInChI=1S/C17H21N3O5/c1-10-7-14(12(3)20(10)8-13-5-4-6-24-13)15(21)9-25-16(22)11(2)19-17(18)23/h4-7,11H,8-9H2,1-3H3,(H3,18,19,23)
InChIKeyMCZDSOVRUYUSMW-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.53
Rot. Bonds7

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate (PubChem CID 3569398) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate
PubChem CID3569398
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate
SMILESCc1cc(C(=O)COC(=O)C(C)NC(N)=O)c(C)n1Cc1ccco1
InChIInChI=1S/C17H21N3O5/c1-10-7-14(12(3)20(10)8-13-5-4-6-24-13)15(21)9-25-16(22)11(2)19-17(18)23/h4-7,11H,8-9H2,1-3H3,(H3,18,19,23)
InChIKeyMCZDSOVRUYUSMW-UHFFFAOYSA-N
XLogP1.53
TPSA116.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate (CID 3569398) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate is Cc1cc(C(=O)COC(=O)C(C)NC(N)=O)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate?
The InChIKey is MCZDSOVRUYUSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-10-7-14(12(3)20(10)8-13-5-4-6-24-13)15(21)9-25-16(22)11(2)19-17(18)23/h4-7,11H,8-9H2,1-3H3,(H3,18,19,23).
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate has a molecular weight of 347.37 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate is sourced from PubChem (CID 3569398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).