2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)

C29H57N3O7 — CID 175413316

IUPAC2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
SMILESCCCCCC(N)=O.CCCCCC(N)=O.CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H31NO5.2C6H13NO/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;2*1-2-3-4-5-6(7)8/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);2*2-5H2,1H3,(H2,7,8)
InChIKeyIHMQLSNSJZJDTG-UHFFFAOYSA-N
MW559.79 g/mol
LogP5.45
Rot. Bonds23

About 2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)

2-(dodecanoylamino)pentanedioic acid;bis(hexanamide) (PubChem CID 175413316) has the molecular formula C29H57N3O7 and a molecular weight of 559.79 g/mol. Its IUPAC name is 2-(dodecanoylamino)pentanedioic acid;bis(hexanamide).

Molecular Properties

Compound Name2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
PubChem CID175413316
Molecular FormulaC29H57N3O7
Molecular Weight559.79 g/mol
Exact Mass559.42
IUPAC Name2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
SMILESCCCCCC(N)=O.CCCCCC(N)=O.CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H31NO5.2C6H13NO/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;2*1-2-3-4-5-6(7)8/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);2*2-5H2,1H3,(H2,7,8)
InChIKeyIHMQLSNSJZJDTG-UHFFFAOYSA-N
XLogP5.45
TPSA189.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 55.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
CID 175770301
CID 175770301
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407

Frequently Asked Questions

What is the IUPAC name of 2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)?
The IUPAC name of 2-(dodecanoylamino)pentanedioic acid;bis(hexanamide) (CID 175413316) is 2-(dodecanoylamino)pentanedioic acid;bis(hexanamide).
What is the SMILES notation for 2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)?
The canonical SMILES for 2-(dodecanoylamino)pentanedioic acid;bis(hexanamide) is CCCCCC(N)=O.CCCCCC(N)=O.CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)?
The InChIKey is IHMQLSNSJZJDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5.2C6H13NO/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;2*1-2-3-4-5-6(7)8/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);2*2-5H2,1H3,(H2,7,8).
What are the key properties of 2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)?
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide) has a molecular weight of 559.79 g/mol, XLogP of 5.45, 23 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecanoylamino)pentanedioic acid;bis(hexanamide) is sourced from PubChem (CID 175413316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).