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

C22H48N6O2 — CID 23400706

IUPAC2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide
SMILESCC(C)(C)CC(=O)NCCCCC(N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C22H48N6O2/c1-22(2,3)18-20(29)27-16-5-4-10-19(24)21(30)28-17-9-15-26-13-7-6-12-25-14-8-11-23/h19,25-26H,4-18,23-24H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyACQCOCCUSOOVHZ-UHFFFAOYSA-N
MW428.67 g/mol
LogP0.85
Rot. Bonds19

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

2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide (PubChem CID 23400706) has the molecular formula C22H48N6O2 and a molecular weight of 428.67 g/mol. Its IUPAC name is 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide.

Molecular Properties

Compound Name2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide
PubChem CID23400706
Molecular FormulaC22H48N6O2
Molecular Weight428.67 g/mol
Exact Mass428.38
IUPAC Name2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide
SMILESCC(C)(C)CC(=O)NCCCCC(N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C22H48N6O2/c1-22(2,3)18-20(29)27-16-5-4-10-19(24)21(30)28-17-9-15-26-13-7-6-12-25-14-8-11-23/h19,25-26H,4-18,23-24H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyACQCOCCUSOOVHZ-UHFFFAOYSA-N
XLogP0.85
TPSA134.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.67
LogP ≤ 50.85
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide?
The IUPAC name of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide (CID 23400706) is 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide.
What is the SMILES notation for 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide?
The canonical SMILES for 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide is CC(C)(C)CC(=O)NCCCCC(N)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide?
The InChIKey is ACQCOCCUSOOVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N6O2/c1-22(2,3)18-20(29)27-16-5-4-10-19(24)21(30)28-17-9-15-26-13-7-6-12-25-14-8-11-23/h19,25-26H,4-18,23-24H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide?
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,3-dimethylbutanoylamino)hexanamide has a molecular weight of 428.67 g/mol, XLogP of 0.85, 19 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-(3,3-dimethylbutanoylamino)hexanamide is sourced from PubChem (CID 23400706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).