aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate

C29H54AlN4O12P3S4Zn — CID 51347036

IUPACaluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
SMILESCC(CNC(=S)[S-])NC(=S)[S-].CCOP([O-])O.CCOP([O-])O.CCOP([O-])O.Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1.[Al+3].[Zn+2]
InChIInChI=1S/C18H28N2O3.C5H10N2S4.3C2H6O3P.Al.Zn/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15;1-3(7-5(10)11)2-6-4(8)9;3*1-2-5-6(3)4;;/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22);3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);3*3H,2H2,1H3;;/q;;3*-1;+3;+2/p-2/t14?,16-;;;;;;/m0....../s1
InChIKeyOJSDIMBXJVIXGF-WPVBIHMMSA-L
MW964.33 g/mol
LogP1.97
Rot. Bonds15

About aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate

aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate (PubChem CID 51347036) has the molecular formula C29H54AlN4O12P3S4Zn and a molecular weight of 964.33 g/mol. Its IUPAC name is aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate.

Molecular Properties

Compound Namealuminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
PubChem CID51347036
Molecular FormulaC29H54AlN4O12P3S4Zn
Molecular Weight964.33 g/mol
Exact Mass962.09
IUPAC Namealuminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
SMILESCC(CNC(=S)[S-])NC(=S)[S-].CCOP([O-])O.CCOP([O-])O.CCOP([O-])O.Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1.[Al+3].[Zn+2]
InChIInChI=1S/C18H28N2O3.C5H10N2S4.3C2H6O3P.Al.Zn/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15;1-3(7-5(10)11)2-6-4(8)9;3*1-2-5-6(3)4;;/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22);3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);3*3H,2H2,1H3;;/q;;3*-1;+3;+2/p-2/t14?,16-;;;;;;/m0....../s1
InChIKeyOJSDIMBXJVIXGF-WPVBIHMMSA-L
XLogP1.97
TPSA249.05 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.33
LogP ≤ 51.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate with MolForge

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Related Compounds

propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
CID 6914821
zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
CID 87493196
propan-2-yl N-[1-[1-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 15215908
propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate
CID 58079287
propan-2-yl N-[1-[1-(4-ethylphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 163802237
N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55583643
2,3-dihydroxy-N-[1-(4-methylphenyl)ethyl]propanamide
CID 141298462
4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide
CID 55962364
(2R)-2-amino-N-[1-(4-methylphenyl)ethyl]pentanamide
CID 103794630
propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 91362198
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
CID 23377339

Frequently Asked Questions

What is the IUPAC name of aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate?
The IUPAC name of aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate (CID 51347036) is aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate.
What is the SMILES notation for aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate?
The canonical SMILES for aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate is CC(CNC(=S)[S-])NC(=S)[S-].CCOP([O-])O.CCOP([O-])O.CCOP([O-])O.Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1.[Al+3].[Zn+2].
What is the InChIKey of aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate?
The InChIKey is OJSDIMBXJVIXGF-WPVBIHMMSA-L. The full InChI is InChI=1S/C18H28N2O3.C5H10N2S4.3C2H6O3P.Al.Zn/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15;1-3(7-5(10)11)2-6-4(8)9;3*1-2-5-6(3)4;;/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22);3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);3*3H,2H2,1H3;;/q;;3*-1;+3;+2/p-2/t14?,16-;;;;;;/m0....../s1.
What are the key properties of aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate?
aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate has a molecular weight of 964.33 g/mol, XLogP of 1.97, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate is sourced from PubChem (CID 51347036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).