1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid

C22H28N4O10S — CID 3749818

IUPAC1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid
SMILESCOCC(=O)NC1CC(C(=O)O)N(C(=O)CSCC(=O)N2CC(NC(=O)c3ccco3)CC2C(=O)O)C1
InChIInChI=1S/C22H28N4O10S/c1-35-9-17(27)23-12-5-14(21(31)32)25(7-12)18(28)10-37-11-19(29)26-8-13(6-15(26)22(33)34)24-20(30)16-3-2-4-36-16/h2-4,12-15H,5-11H2,1H3,(H,23,27)(H,24,30)(H,31,32)(H,33,34)
InChIKeyARZDARFOJASDMS-UHFFFAOYSA-N
MW540.55 g/mol
LogP-1.39
Rot. Bonds11

About 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid

1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 3749818) has the molecular formula C22H28N4O10S and a molecular weight of 540.55 g/mol. Its IUPAC name is 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid
PubChem CID3749818
Molecular FormulaC22H28N4O10S
Molecular Weight540.55 g/mol
Exact Mass540.15
IUPAC Name1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid
SMILESCOCC(=O)NC1CC(C(=O)O)N(C(=O)CSCC(=O)N2CC(NC(=O)c3ccco3)CC2C(=O)O)C1
InChIInChI=1S/C22H28N4O10S/c1-35-9-17(27)23-12-5-14(21(31)32)25(7-12)18(28)10-37-11-19(29)26-8-13(6-15(26)22(33)34)24-20(30)16-3-2-4-36-16/h2-4,12-15H,5-11H2,1H3,(H,23,27)(H,24,30)(H,31,32)(H,33,34)
InChIKeyARZDARFOJASDMS-UHFFFAOYSA-N
XLogP-1.39
TPSA195.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid (CID 3749818) is 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid is COCC(=O)NC1CC(C(=O)O)N(C(=O)CSCC(=O)N2CC(NC(=O)c3ccco3)CC2C(=O)O)C1.
What is the InChIKey of 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is ARZDARFOJASDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O10S/c1-35-9-17(27)23-12-5-14(21(31)32)25(7-12)18(28)10-37-11-19(29)26-8-13(6-15(26)22(33)34)24-20(30)16-3-2-4-36-16/h2-4,12-15H,5-11H2,1H3,(H,23,27)(H,24,30)(H,31,32)(H,33,34).
What are the key properties of 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid?
1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 540.55 g/mol, XLogP of -1.39, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3749818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).