dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)

C100H106B2N14O4S2Zn2 — CID 139133960

IUPACdizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
SMILESCSCC[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
InChIInChI=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
InChIKeyVZGKLQROQCQBHE-FFQQFGOJSA-L
MW1784.58 g/mol
LogP17.79
Rot. Bonds20

About dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)

dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (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 Namedizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
PubChem CID139133960
Molecular FormulaC100H106B2N14O4S2Zn2
Molecular Weight1784.58 g/mol
Exact Mass1780.67
IUPAC Namedizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
SMILESCSCC[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
InChIInChI=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
InChIKeyVZGKLQROQCQBHE-FFQQFGOJSA-L
XLogP17.79
TPSA239.22 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001784.58
LogP ≤ 517.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The IUPAC name of dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (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 dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The canonical SMILES for dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) 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 dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
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 dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) 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 dizinc;(2R)-2-amino-4-methylsulfanylbutanoate;(2S)-2-amino-4-methylsulfanylbutanoate;benzene;bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139133960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).