2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid

C20H26N2O3S — CID 122100383

IUPAC2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid
SMILESCc1cc(C(=O)CN(C2CC2)C(C)C(=O)O)c(C)n1CCc1cccs1
InChIInChI=1S/C20H26N2O3S/c1-13-11-18(14(2)21(13)9-8-17-5-4-10-26-17)19(23)12-22(16-6-7-16)15(3)20(24)25/h4-5,10-11,15-16H,6-9,12H2,1-3H3,(H,24,25)
InChIKeyWGZFXNWXWJUOMU-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.53
Rot. Bonds9

About 2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid

2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 122100383) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID122100383
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid
SMILESCc1cc(C(=O)CN(C2CC2)C(C)C(=O)O)c(C)n1CCc1cccs1
InChIInChI=1S/C20H26N2O3S/c1-13-11-18(14(2)21(13)9-8-17-5-4-10-26-17)19(23)12-22(16-6-7-16)15(3)20(24)25/h4-5,10-11,15-16H,6-9,12H2,1-3H3,(H,24,25)
InChIKeyWGZFXNWXWJUOMU-UHFFFAOYSA-N
XLogP3.53
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid (CID 122100383) is 2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid is Cc1cc(C(=O)CN(C2CC2)C(C)C(=O)O)c(C)n1CCc1cccs1.
What is the InChIKey of 2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is WGZFXNWXWJUOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-13-11-18(14(2)21(13)9-8-17-5-4-10-26-17)19(23)12-22(16-6-7-16)15(3)20(24)25/h4-5,10-11,15-16H,6-9,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid?
2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 374.51 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122100383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).