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

C24H28FN3O4S — CID 10162433

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)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(OCc2ccccc2)cc1
InChIInChI=1S/C24H28FN3O4S/c1-24(2,22(27)23(29)28-14-19(25)12-20(28)13-26)33(30,31)16-18-8-10-21(11-9-18)32-15-17-6-4-3-5-7-17/h3-11,19-20,22H,12,14-16,27H2,1-2H3/t19-,20-,22+/m0/s1
InChIKeyWALJCXHYCAPREY-JAXLGGSGSA-N
MW473.57 g/mol
LogP2.75
Rot. Bonds8

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

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10162433) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10162433
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)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(OCc2ccccc2)cc1
InChIInChI=1S/C24H28FN3O4S/c1-24(2,22(27)23(29)28-14-19(25)12-20(28)13-26)33(30,31)16-18-8-10-21(11-9-18)32-15-17-6-4-3-5-7-17/h3-11,19-20,22H,12,14-16,27H2,1-2H3/t19-,20-,22+/m0/s1
InChIKeyWALJCXHYCAPREY-JAXLGGSGSA-N
XLogP2.75
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.75
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-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10162433) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)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(OCc2ccccc2)cc1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is WALJCXHYCAPREY-JAXLGGSGSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-24(2,22(27)23(29)28-14-19(25)12-20(28)13-26)33(30,31)16-18-8-10-21(11-9-18)32-15-17-6-4-3-5-7-17/h3-11,19-20,22H,12,14-16,27H2,1-2H3/t19-,20-,22+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 473.57 g/mol, XLogP of 2.75, 8 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-[(4-phenylmethoxyphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10162433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).