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

C19H25F2N3OS — CID 10180260

IUPAC(2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(SCCCc1ccc(F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H25F2N3OS/c1-19(2,26-9-3-4-13-5-7-14(20)8-6-13)17(23)18(25)24-12-15(21)10-16(24)11-22/h5-8,15-17H,3-4,9-10,12,23H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyIIKCZGQEACUCTC-YESZJQIVSA-N
MW381.49 g/mol
LogP3.06
Rot. Bonds7

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

(2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10180260) has the molecular formula C19H25F2N3OS and a molecular weight of 381.49 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10180260
Molecular FormulaC19H25F2N3OS
Molecular Weight381.49 g/mol
Exact Mass381.17
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(SCCCc1ccc(F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H25F2N3OS/c1-19(2,26-9-3-4-13-5-7-14(20)8-6-13)17(23)18(25)24-12-15(21)10-16(24)11-22/h5-8,15-17H,3-4,9-10,12,23H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyIIKCZGQEACUCTC-YESZJQIVSA-N
XLogP3.06
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10180260) is (2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)(SCCCc1ccc(F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is IIKCZGQEACUCTC-YESZJQIVSA-N. The full InChI is InChI=1S/C19H25F2N3OS/c1-19(2,26-9-3-4-13-5-7-14(20)8-6-13)17(23)18(25)24-12-15(21)10-16(24)11-22/h5-8,15-17H,3-4,9-10,12,23H2,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 381.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-3-[3-(4-fluorophenyl)propylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10180260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).