bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate

C66H126AlN3O9 — CID 139835757

IUPACbis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C)[C@@H](C)C(=O)O[Al](OC(=O)[C@H](C)N(C)C(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)N(C)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/3C22H43NO3.Al/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23(3)20(2)22(25)26;/h3*20H,4-19H2,1-3H3,(H,25,26);/q;;;+3/p-3/t3*20-;/m000./s1
InChIKeyHVYDZYMVVTVHLJ-AMAPTOPXSA-K
MW1132.73 g/mol
LogP17.93
Rot. Bonds57

About bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate

bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate (PubChem CID 139835757) has the molecular formula C66H126AlN3O9 and a molecular weight of 1132.73 g/mol. Its IUPAC name is bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate.

Molecular Properties

Compound Namebis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate
PubChem CID139835757
Molecular FormulaC66H126AlN3O9
Molecular Weight1132.73 g/mol
Exact Mass1131.93
IUPAC Namebis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C)[C@@H](C)C(=O)O[Al](OC(=O)[C@H](C)N(C)C(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)N(C)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/3C22H43NO3.Al/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23(3)20(2)22(25)26;/h3*20H,4-19H2,1-3H3,(H,25,26);/q;;;+3/p-3/t3*20-;/m000./s1
InChIKeyHVYDZYMVVTVHLJ-AMAPTOPXSA-K
XLogP17.93
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds57
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.73
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methylnonanamide
CID 65448406
ethane;N-methyl-N-propan-2-ylnonanamide
CID 142045586
N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methylhexanamide
CID 76928101
N-(4-aminobutan-2-yl)-N-methylheptanamide
CID 114751924
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
N-(1-cyanopropan-2-yl)-N-methyldodecanamide
CID 63296980
N-decanoyl-N-methyldecanamide
CID 141076390
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591
ethyl (2R)-2-[3-hydroxypropanoyl(methyl)amino]propanoate
CID 168971565
(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
CID 10945558

Frequently Asked Questions

What is the IUPAC name of bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate?
The IUPAC name of bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate (CID 139835757) is bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate.
What is the SMILES notation for bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate?
The canonical SMILES for bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate is CCCCCCCCCCCCCCCCCC(=O)N(C)[C@@H](C)C(=O)O[Al](OC(=O)[C@H](C)N(C)C(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)N(C)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate?
The InChIKey is HVYDZYMVVTVHLJ-AMAPTOPXSA-K. The full InChI is InChI=1S/3C22H43NO3.Al/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23(3)20(2)22(25)26;/h3*20H,4-19H2,1-3H3,(H,25,26);/q;;;+3/p-3/t3*20-;/m000./s1.
What are the key properties of bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate?
bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate has a molecular weight of 1132.73 g/mol, XLogP of 17.93, 57 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate is sourced from PubChem (CID 139835757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).