bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate

C57H111NO5 — CID 13035292

IUPACbis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)C(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C57H111NO5/c1-6-11-16-21-26-29-32-37-42-47-55(59)58-54(57(61)63-51-53(45-39-34-25-20-15-10-5)46-41-36-31-28-23-18-13-8-3)48-49-56(60)62-50-52(43-38-33-24-19-14-9-4)44-40-35-30-27-22-17-12-7-2/h52-54H,6-51H2,1-5H3,(H,58,59)/t52?,53?,54-/m0/s1
InChIKeyWLRZTBZLAQJGJP-OKTFGQEQSA-N
MW890.52 g/mol
LogP18.05
Rot. Bonds51

About bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate

bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate (PubChem CID 13035292) has the molecular formula C57H111NO5 and a molecular weight of 890.52 g/mol. Its IUPAC name is bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate.

Molecular Properties

Compound Namebis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate
PubChem CID13035292
Molecular FormulaC57H111NO5
Molecular Weight890.52 g/mol
Exact Mass889.85
IUPAC Namebis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)C(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C57H111NO5/c1-6-11-16-21-26-29-32-37-42-47-55(59)58-54(57(61)63-51-53(45-39-34-25-20-15-10-5)46-41-36-31-28-23-18-13-8-3)48-49-56(60)62-50-52(43-38-33-24-19-14-9-4)44-40-35-30-27-22-17-12-7-2/h52-54H,6-51H2,1-5H3,(H,58,59)/t52?,53?,54-/m0/s1
InChIKeyWLRZTBZLAQJGJP-OKTFGQEQSA-N
XLogP18.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.52
LogP ≤ 518.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate?
The IUPAC name of bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate (CID 13035292) is bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate.
What is the SMILES notation for bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate?
The canonical SMILES for bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)C(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate?
The InChIKey is WLRZTBZLAQJGJP-OKTFGQEQSA-N. The full InChI is InChI=1S/C57H111NO5/c1-6-11-16-21-26-29-32-37-42-47-55(59)58-54(57(61)63-51-53(45-39-34-25-20-15-10-5)46-41-36-31-28-23-18-13-8-3)48-49-56(60)62-50-52(43-38-33-24-19-14-9-4)44-40-35-30-27-22-17-12-7-2/h52-54H,6-51H2,1-5H3,(H,58,59)/t52?,53?,54-/m0/s1.
What are the key properties of bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate?
bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate has a molecular weight of 890.52 g/mol, XLogP of 18.05, 51 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate is sourced from PubChem (CID 13035292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).