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

C18H24FN3O5S2 — CID 10225547

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)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(S(C)(=O)=O)cc1
InChIInChI=1S/C18H24FN3O5S2/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)29(26,27)11-12-4-6-15(7-5-12)28(3,24)25/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeySSLIGHRGRCXZAL-OFQRWUPVSA-N
MW445.54 g/mol
LogP0.57
Rot. Bonds6

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

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10225547) has the molecular formula C18H24FN3O5S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10225547
Molecular FormulaC18H24FN3O5S2
Molecular Weight445.54 g/mol
Exact Mass445.11
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)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(S(C)(=O)=O)cc1
InChIInChI=1S/C18H24FN3O5S2/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)29(26,27)11-12-4-6-15(7-5-12)28(3,24)25/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeySSLIGHRGRCXZAL-OFQRWUPVSA-N
XLogP0.57
TPSA138.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10225547) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)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(S(C)(=O)=O)cc1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is SSLIGHRGRCXZAL-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H24FN3O5S2/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)29(26,27)11-12-4-6-15(7-5-12)28(3,24)25/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 445.54 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10225547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).