[(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium

C28H59N5O3+2 — CID 140787333

IUPAC[(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H]([NH3+])C(C)C)CCCNC(=O)[C@@H]([NH3+])C(C)C
InChIInChI=1S/C28H57N5O3/c1-6-7-8-9-10-11-12-13-14-17-24(34)33(20-15-18-31-27(35)25(29)22(2)3)21-16-19-32-28(36)26(30)23(4)5/h22-23,25-26H,6-21,29-30H2,1-5H3,(H,31,35)(H,32,36)/p+2/t25-,26-/m0/s1
InChIKeyNLKJJVAOQZLFBQ-UIOOFZCWSA-P
MW513.81 g/mol
LogP2.28
Rot. Bonds22

About [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium

[(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium (PubChem CID 140787333) has the molecular formula C28H59N5O3+2 and a molecular weight of 513.81 g/mol. Its IUPAC name is [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium
PubChem CID140787333
Molecular FormulaC28H59N5O3+2
Molecular Weight513.81 g/mol
Exact Mass513.46
IUPAC Name[(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H]([NH3+])C(C)C)CCCNC(=O)[C@@H]([NH3+])C(C)C
InChIInChI=1S/C28H57N5O3/c1-6-7-8-9-10-11-12-13-14-17-24(34)33(20-15-18-31-27(35)25(29)22(2)3)21-16-19-32-28(36)26(30)23(4)5/h22-23,25-26H,6-21,29-30H2,1-5H3,(H,31,35)(H,32,36)/p+2/t25-,26-/m0/s1
InChIKeyNLKJJVAOQZLFBQ-UIOOFZCWSA-P
XLogP2.28
TPSA133.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.81
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[3-[3-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]propyl-octanoylamino]propylamino]-4-methyl-1-oxopentan-2-yl]azanium
CID 140787331
[(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium
CID 140787319
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-di(nonyl)octanamide
CID 533141
N,N-dioctyltetradecanamide
CID 169083302
N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
CID 129148802
N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836
N-butyl-N-octyldecanamide
CID 18913402
N,N-didecyl-8-(octylamino)octanamide
CID 172581253

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium (CID 140787333) is [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium is CCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H]([NH3+])C(C)C)CCCNC(=O)[C@@H]([NH3+])C(C)C.
What is the InChIKey of [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium?
The InChIKey is NLKJJVAOQZLFBQ-UIOOFZCWSA-P. The full InChI is InChI=1S/C28H57N5O3/c1-6-7-8-9-10-11-12-13-14-17-24(34)33(20-15-18-31-27(35)25(29)22(2)3)21-16-19-32-28(36)26(30)23(4)5/h22-23,25-26H,6-21,29-30H2,1-5H3,(H,31,35)(H,32,36)/p+2/t25-,26-/m0/s1.
What are the key properties of [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium?
[(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium has a molecular weight of 513.81 g/mol, XLogP of 2.28, 22 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 140787333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).