zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)

C28H35MnN5O3S8Zn — CID 5491474

IUPACzinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
SMILESCOC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C.S=C([S-])NCCNC(=S)[S-].S=C([S-])NCCNC(=S)[S-].[Mn+2].[Zn+2]
InChIInChI=1S/C20H23NO3.2C4H8N2S4.Mn.Zn/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17;2*7-3(8)5-1-2-6-4(9)10;;/h5-12,16H,13H2,1-4H3;2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;;2*+2/p-4/t16-;;;;/m0..../s1
InChIKeyPOTQKYMZGPCEEP-FXAGWRDUSA-J
MW866.48 g/mol
LogP3.09
Rot. Bonds11

About zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)

zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate) (PubChem CID 5491474) has the molecular formula C28H35MnN5O3S8Zn and a molecular weight of 866.48 g/mol. Its IUPAC name is zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate).

Molecular Properties

Compound Namezinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
PubChem CID5491474
Molecular FormulaC28H35MnN5O3S8Zn
Molecular Weight866.48 g/mol
Exact Mass863.92
IUPAC Namezinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
SMILESCOC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C.S=C([S-])NCCNC(=S)[S-].S=C([S-])NCCNC(=S)[S-].[Mn+2].[Zn+2]
InChIInChI=1S/C20H23NO3.2C4H8N2S4.Mn.Zn/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17;2*7-3(8)5-1-2-6-4(9)10;;/h5-12,16H,13H2,1-4H3;2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;;2*+2/p-4/t16-;;;;/m0..../s1
InChIKeyPOTQKYMZGPCEEP-FXAGWRDUSA-J
XLogP3.09
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.48
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)?
The IUPAC name of zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate) (CID 5491474) is zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate).
What is the SMILES notation for zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)?
The canonical SMILES for zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate) is COC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C.S=C([S-])NCCNC(=S)[S-].S=C([S-])NCCNC(=S)[S-].[Mn+2].[Zn+2].
What is the InChIKey of zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)?
The InChIKey is POTQKYMZGPCEEP-FXAGWRDUSA-J. The full InChI is InChI=1S/C20H23NO3.2C4H8N2S4.Mn.Zn/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17;2*7-3(8)5-1-2-6-4(9)10;;/h5-12,16H,13H2,1-4H3;2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;;2*+2/p-4/t16-;;;;/m0..../s1.
What are the key properties of zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)?
zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate) has a molecular weight of 866.48 g/mol, XLogP of 3.09, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;manganese(2+);methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate) is sourced from PubChem (CID 5491474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).