S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid

C23H25F4N5O4S — CID 20662183

About S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid

S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid (PubChem CID 20662183) has the molecular formula C23H25F4N5O4S and a molecular weight of 543.54 g/mol. Its IUPAC name is S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid
• PubChem CID: 20662183
• Molecular Formula: C23H25F4N5O4S
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.16
• IUPAC Name: S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid
• SMILES: NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)C(=O)Sc1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24FN5O2S.C2HF3O2/c22-14-9-7-13(8-10-14)12-15(24)19(28)25-18(6-3-11-23)20(29)30-21-26-16-4-1-2-5-17(16)27-21;3-2(4,5)1(6)7/h1-2,4-5,7-10,15,18H,3,6,11-12,23-24H2,(H,25,28)(H,26,27);(H,6,7)/t15-,18-;/m0./s1
• InChIKey: HDOWBMHOECXAKG-NKGQWRHHSA-N
• XLogP: 2.75
• TPSA: 164.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid?

The IUPAC name of S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid (CID 20662183) is S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid?

The canonical SMILES for S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid is NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)C(=O)Sc1nc2ccccc2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid?

The InChIKey is HDOWBMHOECXAKG-NKGQWRHHSA-N. The full InChI is InChI=1S/C21H24FN5O2S.C2HF3O2/c22-14-9-7-13(8-10-14)12-15(24)19(28)25-18(6-3-11-23)20(29)30-21-26-16-4-1-2-5-17(16)27-21;3-2(4,5)1(6)7/h1-2,4-5,7-10,15,18H,3,6,11-12,23-24H2,(H,25,28)(H,26,27);(H,6,7)/t15-,18-;/m0./s1.

What are the key properties of S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid?

S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 543.54 g/mol, XLogP of 2.75, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20662183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).