bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate

C21H33AlN6O12 — CID 141105340

IUPACbis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate
SMILESCC(=O)[C@](N)(CCC(N)=O)C(=O)O[Al](OC(=O)[C@@](N)(CCC(N)=O)C(C)=O)OC(=O)[C@@](N)(CCC(N)=O)C(C)=O
InChIInChI=1S/3C7H12N2O4.Al/c3*1-4(10)7(9,6(12)13)3-2-5(8)11;/h3*2-3,9H2,1H3,(H2,8,11)(H,12,13);/q;;;+3/p-3/t3*7-;/m111./s1
InChIKeyJEMIMNCMCFNJHZ-ZPJYHVBCSA-K
MW588.51 g/mol
LogP-4.74
Rot. Bonds18

About bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate

bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate (PubChem CID 141105340) has the molecular formula C21H33AlN6O12 and a molecular weight of 588.51 g/mol. Its IUPAC name is bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate.

Molecular Properties

Compound Namebis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate
PubChem CID141105340
Molecular FormulaC21H33AlN6O12
Molecular Weight588.51 g/mol
Exact Mass588.20
IUPAC Namebis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate
SMILESCC(=O)[C@](N)(CCC(N)=O)C(=O)O[Al](OC(=O)[C@@](N)(CCC(N)=O)C(C)=O)OC(=O)[C@@](N)(CCC(N)=O)C(C)=O
InChIInChI=1S/3C7H12N2O4.Al/c3*1-4(10)7(9,6(12)13)3-2-5(8)11;/h3*2-3,9H2,1H3,(H2,8,11)(H,12,13);/q;;;+3/p-3/t3*7-;/m111./s1
InChIKeyJEMIMNCMCFNJHZ-ZPJYHVBCSA-K
XLogP-4.74
TPSA337.44 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 5-4.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R)-2-acetyl-2-aminopentanedioate
CID 139979489
(2R)-2,5-diamino-5-oxo-2-propanoylpentanoic acid
CID 57321719
4-amino-4-methyl-5-oxopentanamide
CID 20716475
4-amino-4,4-dihydroxybutanamide
CID 174849803
bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate
CID 140699654
hexanediamide;methoxymethane
CID 87287786
4,4-dimethylpentanamide;hydrochloride
CID 141202343
butanediamide;molybdenum
CID 161333962
4-oxopentanamide;zirconium
CID 174464202
4-oxopentanamide;titanium
CID 174475766
2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid
CID 19421297
bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate
CID 141473341

Frequently Asked Questions

What is the IUPAC name of bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate?
The IUPAC name of bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate (CID 141105340) is bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate.
What is the SMILES notation for bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate?
The canonical SMILES for bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate is CC(=O)[C@](N)(CCC(N)=O)C(=O)O[Al](OC(=O)[C@@](N)(CCC(N)=O)C(C)=O)OC(=O)[C@@](N)(CCC(N)=O)C(C)=O.
What is the InChIKey of bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate?
The InChIKey is JEMIMNCMCFNJHZ-ZPJYHVBCSA-K. The full InChI is InChI=1S/3C7H12N2O4.Al/c3*1-4(10)7(9,6(12)13)3-2-5(8)11;/h3*2-3,9H2,1H3,(H2,8,11)(H,12,13);/q;;;+3/p-3/t3*7-;/m111./s1.
What are the key properties of bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate?
bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate has a molecular weight of 588.51 g/mol, XLogP of -4.74, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 141105340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).