(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C22H23N3O5S — CID 73353390

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C22H23N3O5S/c1-2-16(20(26)22-25-17-10-6-7-11-19(17)30-22)24-21(27)18-12-15(13-23-18)31(28,29)14-8-4-3-5-9-14/h3-11,15-16,18,23H,2,12-13H2,1H3,(H,24,27)/t15-,16?,18+/m1/s1
InChIKeyCZCDHQRAGSWXBW-AGPBCMBSSA-N
MW441.51 g/mol
LogP2.11
Rot. Bonds7

About (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73353390) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID73353390
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C22H23N3O5S/c1-2-16(20(26)22-25-17-10-6-7-11-19(17)30-22)24-21(27)18-12-15(13-23-18)31(28,29)14-8-4-3-5-9-14/h3-11,15-16,18,23H,2,12-13H2,1H3,(H,24,27)/t15-,16?,18+/m1/s1
InChIKeyCZCDHQRAGSWXBW-AGPBCMBSSA-N
XLogP2.11
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide 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 (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 73353390) is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CZCDHQRAGSWXBW-AGPBCMBSSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-2-16(20(26)22-25-17-10-6-7-11-19(17)30-22)24-21(27)18-12-15(13-23-18)31(28,29)14-8-4-3-5-9-14/h3-11,15-16,18,23H,2,12-13H2,1H3,(H,24,27)/t15-,16?,18+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73353390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).