2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide

C21H48N6O — CID 23400717

IUPAC2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide
SMILESCC(C)CCNCCCCC(N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C21H48N6O/c1-19(2)10-18-26-12-4-3-9-20(23)21(28)27-17-8-16-25-14-6-5-13-24-15-7-11-22/h19-20,24-26H,3-18,22-23H2,1-2H3,(H,27,28)
InChIKeyCRCYSNDCJMMZFG-UHFFFAOYSA-N
MW400.66 g/mol
LogP0.93
Rot. Bonds21

About 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide

2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide (PubChem CID 23400717) has the molecular formula C21H48N6O and a molecular weight of 400.66 g/mol. Its IUPAC name is 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide.

Molecular Properties

Compound Name2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide
PubChem CID23400717
Molecular FormulaC21H48N6O
Molecular Weight400.66 g/mol
Exact Mass400.39
IUPAC Name2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide
SMILESCC(C)CCNCCCCC(N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C21H48N6O/c1-19(2)10-18-26-12-4-3-9-20(23)21(28)27-17-8-16-25-14-6-5-13-24-15-7-11-22/h19-20,24-26H,3-18,22-23H2,1-2H3,(H,27,28)
InChIKeyCRCYSNDCJMMZFG-UHFFFAOYSA-N
XLogP0.93
TPSA117.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-(5-Amino-6-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-6-oxohexyl)palmitamide
CID 10144565
(S)-N-(5-Amino-6-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-6-oxohexyl)palmitamide
CID 9916009
Lycetamine
CID 10595298
Hexanamide, 2,6-diamino-N-dodecyl-, (S)-
CID 10805166
AC-Leu-val-lys-aldehyde
CID 7408462
(2S)-2,5-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]pentanamide
CID 9818387
Ori-1202
CID 9905576
H-Lys-Leu-Ala-Leu-Lys-Leu-Ala-Leu-Lys-Ala-Leu-Lys-Ala-Ala-Leu-Lys-Leu-Ala-NH2
CID 10464272
(2S)-2,6-diamino-N-tetradecylhexanamide
CID 10664966
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide
CID 11748635
N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 44346880
(2R)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 44572159

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide?
The IUPAC name of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide (CID 23400717) is 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide.
What is the SMILES notation for 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide?
The canonical SMILES for 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide is CC(C)CCNCCCCC(N)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide?
The InChIKey is CRCYSNDCJMMZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H48N6O/c1-19(2)10-18-26-12-4-3-9-20(23)21(28)27-17-8-16-25-14-6-5-13-24-15-7-11-22/h19-20,24-26H,3-18,22-23H2,1-2H3,(H,27,28).
What are the key properties of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide?
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide has a molecular weight of 400.66 g/mol, XLogP of 0.93, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide is sourced from PubChem (CID 23400717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).