[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium

C21H28FN4O4S+ — CID 91895860

IUPAC[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium
SMILESCc1cc(S(C)(=O)=O)ccc1-c1noc([C@@H](CC2CC2)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)n1
InChIInChI=1S/C21H27FN4O4S/c1-12-9-15(31(2,28)29)5-6-16(12)19-24-20(30-25-19)17(10-13-3-4-13)18(23)21(27)26-8-7-14(22)11-26/h5-6,9,13-14,17-18H,3-4,7-8,10-11,23H2,1-2H3/p+1/t14-,17-,18-/m0/s1
InChIKeyCEWVNHNPAHLVTK-WBAXXEDZSA-O
MW451.54 g/mol
LogP1.51
Rot. Bonds7

About [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895860) has the molecular formula C21H28FN4O4S+ and a molecular weight of 451.54 g/mol. Its IUPAC name is [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895860
Molecular FormulaC21H28FN4O4S+
Molecular Weight451.54 g/mol
Exact Mass451.18
IUPAC Name[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium
SMILESCc1cc(S(C)(=O)=O)ccc1-c1noc([C@@H](CC2CC2)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)n1
InChIInChI=1S/C21H27FN4O4S/c1-12-9-15(31(2,28)29)5-6-16(12)19-24-20(30-25-19)17(10-13-3-4-13)18(23)21(27)26-8-7-14(22)11-26/h5-6,9,13-14,17-18H,3-4,7-8,10-11,23H2,1-2H3/p+1/t14-,17-,18-/m0/s1
InChIKeyCEWVNHNPAHLVTK-WBAXXEDZSA-O
XLogP1.51
TPSA121.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine
CID 23645698
alpha-Amino acid pyrrolidide 28
CID 11603996
alpha-Amino acid pyrrolidide 18
CID 23645696
4-{5-[(2S,3S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butan-2-yl]-1,2,4-oxadiazol-3-yl}benzene-1-sulfonamide
CID 23645697
alpha-Amino acid pyrrolidide 29
CID 23645705
alpha-Amino acid pyrrolidide 43
CID 44629662
alpha-Amino acid pyrrolidide 37
CID 91895855
alpha-Amino acid pyrrolidide 38
CID 91895856
alpha-Amino acid pyrrolidide 39
CID 91895857
alpha-Amino acid pyrrolidide 41
CID 91895859
(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 11527019
(2S,3S)-2-amino-3-(3-(2-chloro-4-(methylsulfonyl)phenyl)-1,2,4-oxadiazol-5-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 23645721

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium (CID 91895860) is [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium is Cc1cc(S(C)(=O)=O)ccc1-c1noc([C@@H](CC2CC2)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)n1.
What is the InChIKey of [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is CEWVNHNPAHLVTK-WBAXXEDZSA-O. The full InChI is InChI=1S/C21H27FN4O4S/c1-12-9-15(31(2,28)29)5-6-16(12)19-24-20(30-25-19)17(10-13-3-4-13)18(23)21(27)26-8-7-14(22)11-26/h5-6,9,13-14,17-18H,3-4,7-8,10-11,23H2,1-2H3/p+1/t14-,17-,18-/m0/s1.
What are the key properties of [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 451.54 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(2-methyl-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).