(2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile

C18H21FN4O3S — CID 10157334

IUPAC(2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H21FN4O3S/c1-18(2,16(22)17(24)23-10-14(19)7-15(23)9-21)27(25,26)11-13-5-3-12(8-20)4-6-13/h3-6,14-16H,7,10-11,22H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyDXQFCYDFPUAKLB-HRCADAONSA-N
MW392.46 g/mol
LogP1.04
Rot. Bonds5

About (2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10157334) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10157334
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H21FN4O3S/c1-18(2,16(22)17(24)23-10-14(19)7-15(23)9-21)27(25,26)11-13-5-3-12(8-20)4-6-13/h3-6,14-16H,7,10-11,22H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyDXQFCYDFPUAKLB-HRCADAONSA-N
XLogP1.04
TPSA128.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-2-amino-3-(biphenyl-4-ylmethanesulfonyl)-3-methyl-butyryl]-4-fluoro-pyrrolidine-2-carbonitrile
CID 10162817
(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
(2S,4S)-1-((R)-2-amino-3-methyl-3-p-tolylmethanesulfonyl-butyryl)-4-fluoro-pyrrolidine-2-carbonitrile
CID 10271196
(2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropylthio)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10272290
3-[(4-methylbenzyl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 3245867
3-[(4-methylbenzyl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 3240303

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10157334) is (2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-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(C#N)cc1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is DXQFCYDFPUAKLB-HRCADAONSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-18(2,16(22)17(24)23-10-14(19)7-15(23)9-21)27(25,26)11-13-5-3-12(8-20)4-6-13/h3-6,14-16H,7,10-11,22H2,1-2H3/t14-,15-,16+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 392.46 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-3-[(4-cyanophenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10157334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).