1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid

C25H34N4O10 — CID 3736820

IUPAC1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid
SMILESCOCC(=O)NC1CC(C(=O)O)N(C(=O)CC(C)(C)CC(=O)N2CC(NC(=O)c3ccco3)CC2C(=O)O)C1
InChIInChI=1S/C25H34N4O10/c1-25(2,9-20(31)28-11-14(7-16(28)23(34)35)26-19(30)13-38-3)10-21(32)29-12-15(8-17(29)24(36)37)27-22(33)18-5-4-6-39-18/h4-6,14-17H,7-13H2,1-3H3,(H,26,30)(H,27,33)(H,34,35)(H,36,37)
InChIKeyJDIFMXYOHMWGQY-UHFFFAOYSA-N
MW550.57 g/mol
LogP-0.31
Rot. Bonds11

About 1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid

1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 3736820) has the molecular formula C25H34N4O10 and a molecular weight of 550.57 g/mol. Its IUPAC name is 1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid
PubChem CID3736820
Molecular FormulaC25H34N4O10
Molecular Weight550.57 g/mol
Exact Mass550.23
IUPAC Name1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid
SMILESCOCC(=O)NC1CC(C(=O)O)N(C(=O)CC(C)(C)CC(=O)N2CC(NC(=O)c3ccco3)CC2C(=O)O)C1
InChIInChI=1S/C25H34N4O10/c1-25(2,9-20(31)28-11-14(7-16(28)23(34)35)26-19(30)13-38-3)10-21(32)29-12-15(8-17(29)24(36)37)27-22(33)18-5-4-6-39-18/h4-6,14-17H,7-13H2,1-3H3,(H,26,30)(H,27,33)(H,34,35)(H,36,37)
InChIKeyJDIFMXYOHMWGQY-UHFFFAOYSA-N
XLogP-0.31
TPSA195.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-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-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid (CID 3736820) is 1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid is COCC(=O)NC1CC(C(=O)O)N(C(=O)CC(C)(C)CC(=O)N2CC(NC(=O)c3ccco3)CC2C(=O)O)C1.
What is the InChIKey of 1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is JDIFMXYOHMWGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O10/c1-25(2,9-20(31)28-11-14(7-16(28)23(34)35)26-19(30)13-38-3)10-21(32)29-12-15(8-17(29)24(36)37)27-22(33)18-5-4-6-39-18/h4-6,14-17H,7-13H2,1-3H3,(H,26,30)(H,27,33)(H,34,35)(H,36,37).
What are the key properties of 1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid?
1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 550.57 g/mol, XLogP of -0.31, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3736820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).