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

C23H26FN3O4S — CID 10300368

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)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)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H26FN3O4S/c1-23(2,21(26)22(28)27-14-17(24)12-18(27)13-25)32(29,30)15-16-7-6-10-20(11-16)31-19-8-4-3-5-9-19/h3-11,17-18,21H,12,14-15,26H2,1-2H3/t17-,18-,21+/m0/s1
InChIKeyWYERORZXKKJOBK-BBTUJRGHSA-N
MW459.54 g/mol
LogP2.96
Rot. Bonds7

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

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10300368) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10300368
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)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)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H26FN3O4S/c1-23(2,21(26)22(28)27-14-17(24)12-18(27)13-25)32(29,30)15-16-7-6-10-20(11-16)31-19-8-4-3-5-9-19/h3-11,17-18,21H,12,14-15,26H2,1-2H3/t17-,18-,21+/m0/s1
InChIKeyWYERORZXKKJOBK-BBTUJRGHSA-N
XLogP2.96
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10300368) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)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)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is WYERORZXKKJOBK-BBTUJRGHSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-23(2,21(26)22(28)27-14-17(24)12-18(27)13-25)32(29,30)15-16-7-6-10-20(11-16)31-19-8-4-3-5-9-19/h3-11,17-18,21H,12,14-15,26H2,1-2H3/t17-,18-,21+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 459.54 g/mol, XLogP of 2.96, 7 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-methyl-3-[(3-phenoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10300368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).