1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid

C₂₁H₂₉F₃N₄O₅ — CID 20662235

About 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid

1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid (PubChem CID 20662235) has the molecular formula C₂₁H₂₉F₃N₄O₅ and a molecular weight of 474.48 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 20662235
• Molecular Formula: C₂₁H₂₉F₃N₄O₅
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.21
• IUPAC Name: 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)Oc1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N4O3.C2HF3O2/c1-11(2)9-13(20)17(24)21-16(10-12(3)4)18(25)26-19-22-14-7-5-6-8-15(14)23-19;3-2(4,5)1(6)7/h5-8,11-13,16H,9-10,20H2,1-4H3,(H,21,24)(H,22,23);(H,6,7)/t13-,16+;/m0./s1
• InChIKey: QQTBDIQSVZLMAD-MELYUZJYSA-N
• XLogP: 3.01
• TPSA: 147.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid (CID 20662235) is 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid is CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)Oc1nc2ccccc2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?

The InChIKey is QQTBDIQSVZLMAD-MELYUZJYSA-N. The full InChI is InChI=1S/C19H28N4O3.C2HF3O2/c1-11(2)9-13(20)17(24)21-16(10-12(3)4)18(25)26-19-22-14-7-5-6-8-15(14)23-19;3-2(4,5)1(6)7/h5-8,11-13,16H,9-10,20H2,1-4H3,(H,21,24)(H,22,23);(H,6,7)/t13-,16+;/m0./s1.

What are the key properties of 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?

1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20662235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 20662235 — identifiers, structure, computed properties (public domain)

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