zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc

C29H45N12O9Zn4-3 — CID 177273605

IUPACzinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc
SMILESNCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.[CH3-].[CH3-].[Zn+2].[Zn].[Zn].[Zn]
InChIInChI=1S/3C9H14N4O3.2CH3.4Zn/c3*10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6;;;;;;/h3*4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16);2*1H3;;;;/q;;;2*-1;;;;+2/p-3/t3*7-;;;;;;/m000....../s1
InChIKeyLEVSEBLKXCQFHO-BWUVXRFCSA-K
MW967.31 g/mol
LogP-3.61
Rot. Bonds18

About zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc

zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc (PubChem CID 177273605) has the molecular formula C29H45N12O9Zn4-3 and a molecular weight of 967.31 g/mol. Its IUPAC name is zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc.

Molecular Properties

Compound Namezinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc
PubChem CID177273605
Molecular FormulaC29H45N12O9Zn4-3
Molecular Weight967.31 g/mol
Exact Mass961.06
IUPAC Namezinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc
SMILESNCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.[CH3-].[CH3-].[Zn+2].[Zn].[Zn].[Zn]
InChIInChI=1S/3C9H14N4O3.2CH3.4Zn/c3*10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6;;;;;;/h3*4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16);2*1H3;;;;/q;;;2*-1;;;;+2/p-3/t3*7-;;;;;;/m000....../s1
InChIKeyLEVSEBLKXCQFHO-BWUVXRFCSA-K
XLogP-3.61
TPSA358.23 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.31
LogP ≤ 5-3.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid
CID 68621436
copper 3-imidazol-1-id-4-yl-2-[[2-(methylamino)acetyl]amino]propanoate
CID 10469330
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid
CID 68815720
CID 163514736
CID 163514736
2-(propanoylamino)-3-pyridin-2-ylpropanoic acid
CID 141086627
5-[[1-carboxy-2-(1,3-thiazol-4-yl)ethyl]amino]-5-oxopentanoic acid
CID 129303324
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71587844
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid
CID 82012634
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395

Frequently Asked Questions

What is the IUPAC name of zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc?
The IUPAC name of zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc (CID 177273605) is zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc.
What is the SMILES notation for zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc?
The canonical SMILES for zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc is NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.[CH3-].[CH3-].[Zn+2].[Zn].[Zn].[Zn].
What is the InChIKey of zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc?
The InChIKey is LEVSEBLKXCQFHO-BWUVXRFCSA-K. The full InChI is InChI=1S/3C9H14N4O3.2CH3.4Zn/c3*10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6;;;;;;/h3*4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16);2*1H3;;;;/q;;;2*-1;;;;+2/p-3/t3*7-;;;;;;/m000....../s1.
What are the key properties of zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc?
zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc has a molecular weight of 967.31 g/mol, XLogP of -3.61, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc is sourced from PubChem (CID 177273605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).