(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile

C23H26FN3O3S — CID 10162817

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H26FN3O3S/c1-23(2,21(26)22(28)27-14-19(24)12-20(27)13-25)31(29,30)15-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19-21H,12,14-15,26H2,1-2H3/t19-,20-,21+/m0/s1
InChIKeyFASJTLPKTVBWBG-PCCBWWKXSA-N
MW443.54 g/mol
LogP2.84
Rot. Bonds6

About (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10162817) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10162817
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H26FN3O3S/c1-23(2,21(26)22(28)27-14-19(24)12-20(27)13-25)31(29,30)15-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19-21H,12,14-15,26H2,1-2H3/t19-,20-,21+/m0/s1
InChIKeyFASJTLPKTVBWBG-PCCBWWKXSA-N
XLogP2.84
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-{4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl}benzonitrile
CID 23645388
3-(S)-fluoropyrrolidide 21
CID 91895825
3-(S)-fluoropyrrolidide 32
CID 91895835
(2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-methylsulfanylpyrrolidine-2-carboxamide
CID 155543410
(2S,4S)-1-((R)-3-(4-fluorobenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10112957
(2S,4S)-1-((R)-2-amino-3-(benzylsulfonyl)-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10135822
(2S,4S)-1-((R)-3-(4-cyanobenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10157334
(2S,4S)-1-((R)-2-amino-3-(3-(4-fluorophenyl)propylthio)-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10180260
(2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10200731
(2S,4S)-1-((R)-3-(4-(trifluoromethyl)benzylthio)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10203599
(2S,4S)-1-((R)-2-amino-3-methyl-3-(phenethylthio)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10221723
(2S,4S)-1-((R)-3-(4-(methylsulfonyl)benzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10225547

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10162817) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is FASJTLPKTVBWBG-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-23(2,21(26)22(28)27-14-19(24)12-20(27)13-25)31(29,30)15-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19-21H,12,14-15,26H2,1-2H3/t19-,20-,21+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 443.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10162817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).