TpPhe,MeZnMet

C₁₀₀H₁₀₆B₂N₁₄O₄S₂Zn₂ — CID 139133960

About TpPhe,MeZnMet

TpPhe,MeZnMet (PubChem CID 139133960) has the molecular formula C₁₀₀H₁₀₆B₂N₁₄O₄S₂Zn₂ and a molecular weight of 1784.58 g/mol. Its IUPAC name is dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: TpPhe,MeZnMet
• PubChem CID: 139133960
• Molecular Formula: C₁₀₀H₁₀₆B₂N₁₄O₄S₂Zn₂
• Molecular Weight: 1784.58 g/mol
• Exact Mass: 1780.67
• IUPAC Name: dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
• SMILES: CSCC[C@@H](N)C(=O)[O-].CSCC[C@H](N)C(=O)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2].[Zn+2].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/2C30H28BN6.5C6H6.2C5H11NO2S.2Zn/c2*1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;5*1-2-4-6-5-3-1;2*1-9-3-2-4(6)5(7)8;;/h2*4-21,31H,1-3H3;5*1-6H;2*4H,2-3,6H2,1H3,(H,7,8);;/q2*-1;;;;;;;;2*+2/p-2/t;;;;;;;2*4-;;/m.......10../s1
• InChIKey: VZGKLQROQCQBHE-FFQQFGOJSA-L
• XLogP: 17.79
• TPSA: 239.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.58
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of TpPhe,MeZnMet?

The IUPAC name of TpPhe,MeZnMet (CID 139133960) is dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).

What is the SMILES notation for TpPhe,MeZnMet?

The canonical SMILES for TpPhe,MeZnMet is CSCC[C@@H](N)C(=O)[O-].CSCC[C@H](N)C(=O)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2].[Zn+2].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.

What is the InChIKey of TpPhe,MeZnMet?

The InChIKey is VZGKLQROQCQBHE-FFQQFGOJSA-L. The full InChI is InChI=1S/2C30H28BN6.5C6H6.2C5H11NO2S.2Zn/c2*1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;5*1-2-4-6-5-3-1;2*1-9-3-2-4(6)5(7)8;;/h2*4-21,31H,1-3H3;5*1-6H;2*4H,2-3,6H2,1H3,(H,7,8);;/q2*-1;;;;;;;;2*+2/p-2/t;;;;;;;2*4-;;/m.......10../s1.

What are the key properties of TpPhe,MeZnMet?

TpPhe,MeZnMet has a molecular weight of 1784.58 g/mol, XLogP of 17.79, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for TpPhe,MeZnMet is sourced from PubChem (CID 139133960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139133960 — identifiers, structure, computed properties (public domain)

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