tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc

C24H42I2N12O3Zn2 — CID 159201596

IUPACtris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc
SMILESCNC(=O)[C@H](Cc1ncc[nH]1)NC.CNC(=O)[C@H](Cc1ncc[nH]1)NC.CNC(=O)[C@H](Cc1ncc[nH]1)NC.II.[Zn].[Zn]
InChIInChI=1S/3C8H14N4O.I2.2Zn/c3*1-9-6(8(13)10-2)5-7-11-3-4-12-7;1-2;;/h3*3-4,6,9H,5H2,1-2H3,(H,10,13)(H,11,12);;;/t3*6-;;;/m000.../s1
InChIKeyKPIZAQIUMROLTG-ISUAXXGWSA-N
MW931.27 g/mol
LogP-0.38
Rot. Bonds12

About tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc

tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc (PubChem CID 159201596) has the molecular formula C24H42I2N12O3Zn2 and a molecular weight of 931.27 g/mol. Its IUPAC name is tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc.

Molecular Properties

Compound Nametris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc
PubChem CID159201596
Molecular FormulaC24H42I2N12O3Zn2
Molecular Weight931.27 g/mol
Exact Mass928.02
IUPAC Nametris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc
SMILESCNC(=O)[C@H](Cc1ncc[nH]1)NC.CNC(=O)[C@H](Cc1ncc[nH]1)NC.CNC(=O)[C@H](Cc1ncc[nH]1)NC.II.[Zn].[Zn]
InChIInChI=1S/3C8H14N4O.I2.2Zn/c3*1-9-6(8(13)10-2)5-7-11-3-4-12-7;1-2;;/h3*3-4,6,9H,5H2,1-2H3,(H,10,13)(H,11,12);;;/t3*6-;;;/m000.../s1
InChIKeyKPIZAQIUMROLTG-ISUAXXGWSA-N
XLogP-0.38
TPSA209.43 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc
CID 162239218
1-(1H-imidazol-2-yl)propan-2-ylcarbamic acid
CID 68743487
3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide
CID 64532215
2-(2-methylpropyl)-1H-imidazole;dihydrochloride
CID 170357804
2-(1H-imidazol-2-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine
CID 43607987
ethyl 2-amino-3-(1H-imidazol-2-yl)propanoate
CID 18604488
(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide
CID 137339926
2-(2-bromopropyl)-1H-imidazole
CID 61096377
1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea
CID 21404714
3-(1H-imidazol-2-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 57004426
N-ethyl-1-(1H-imidazol-2-yl)-3-methylbutan-2-amine
CID 43493340
2-(1H-imidazol-2-yl)-N-methyl-1-(1H-pyrazol-5-yl)ethanamine
CID 82239716

Frequently Asked Questions

What is the IUPAC name of tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc?
The IUPAC name of tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc (CID 159201596) is tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc.
What is the SMILES notation for tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc?
The canonical SMILES for tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc is CNC(=O)[C@H](Cc1ncc[nH]1)NC.CNC(=O)[C@H](Cc1ncc[nH]1)NC.CNC(=O)[C@H](Cc1ncc[nH]1)NC.II.[Zn].[Zn].
What is the InChIKey of tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc?
The InChIKey is KPIZAQIUMROLTG-ISUAXXGWSA-N. The full InChI is InChI=1S/3C8H14N4O.I2.2Zn/c3*1-9-6(8(13)10-2)5-7-11-3-4-12-7;1-2;;/h3*3-4,6,9H,5H2,1-2H3,(H,10,13)(H,11,12);;;/t3*6-;;;/m000.../s1.
What are the key properties of tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc?
tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc has a molecular weight of 931.27 g/mol, XLogP of -0.38, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc is sourced from PubChem (CID 159201596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).