(2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide

C18H23N3O3S — CID 72938267

IUPAC(2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)CCc2ccc(-c3cccs3)o2)CN1C
InChIInChI=1S/C18H23N3O3S/c1-19-18(23)14-10-12(11-21(14)2)20-17(22)8-6-13-5-7-15(24-13)16-4-3-9-25-16/h3-5,7,9,12,14H,6,8,10-11H2,1-2H3,(H,19,23)(H,20,22)/t12-,14+/m1/s1
InChIKeySHGNJPDIGIHFJC-OCCSQVGLSA-N
MW361.47 g/mol
LogP1.88
Rot. Bonds6

About (2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide

(2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide (PubChem CID 72938267) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is (2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide
PubChem CID72938267
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name(2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)CCc2ccc(-c3cccs3)o2)CN1C
InChIInChI=1S/C18H23N3O3S/c1-19-18(23)14-10-12(11-21(14)2)20-17(22)8-6-13-5-7-15(24-13)16-4-3-9-25-16/h3-5,7,9,12,14H,6,8,10-11H2,1-2H3,(H,19,23)(H,20,22)/t12-,14+/m1/s1
InChIKeySHGNJPDIGIHFJC-OCCSQVGLSA-N
XLogP1.88
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide (CID 72938267) is (2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)CCc2ccc(-c3cccs3)o2)CN1C.
What is the InChIKey of (2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide?
The InChIKey is SHGNJPDIGIHFJC-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-19-18(23)14-10-12(11-21(14)2)20-17(22)8-6-13-5-7-15(24-13)16-4-3-9-25-16/h3-5,7,9,12,14H,6,8,10-11H2,1-2H3,(H,19,23)(H,20,22)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide?
(2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72938267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).