methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate

C22H27N3O4S — CID 22575068

IUPACmethyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate
SMILESCOC(=O)C(C)N(CCc1cccs1)C(=O)N1CCCC1C(=O)Nc1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-16(21(27)29-2)24(14-12-18-10-7-15-30-18)22(28)25-13-6-11-19(25)20(26)23-17-8-4-3-5-9-17/h3-5,7-10,15-16,19H,6,11-14H2,1-2H3,(H,23,26)
InChIKeyBRRIEXCDCYTRDD-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.38
Rot. Bonds7

About methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate

methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate (PubChem CID 22575068) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate
PubChem CID22575068
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Namemethyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate
SMILESCOC(=O)C(C)N(CCc1cccs1)C(=O)N1CCCC1C(=O)Nc1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-16(21(27)29-2)24(14-12-18-10-7-15-30-18)22(28)25-13-6-11-19(25)20(26)23-17-8-4-3-5-9-17/h3-5,7-10,15-16,19H,6,11-14H2,1-2H3,(H,23,26)
InChIKeyBRRIEXCDCYTRDD-UHFFFAOYSA-N
XLogP3.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate?
The IUPAC name of methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate (CID 22575068) is methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate.
What is the SMILES notation for methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate?
The canonical SMILES for methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate is COC(=O)C(C)N(CCc1cccs1)C(=O)N1CCCC1C(=O)Nc1ccccc1.
What is the InChIKey of methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate?
The InChIKey is BRRIEXCDCYTRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16(21(27)29-2)24(14-12-18-10-7-15-30-18)22(28)25-13-6-11-19(25)20(26)23-17-8-4-3-5-9-17/h3-5,7-10,15-16,19H,6,11-14H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate?
methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate has a molecular weight of 429.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(phenylcarbamoyl)pyrrolidine-1-carbonyl]-(2-thiophen-2-ylethyl)amino]propanoate is sourced from PubChem (CID 22575068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).