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

C21H48N6O — CID 88877308

IUPAC(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide
SMILESCC(C)CCNCCCC[C@H](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)/t20-/m0/s1
InChIKeyCRCYSNDCJMMZFG-FQEVSTJZSA-N
MW400.66 g/mol
LogP0.93
Rot. Bonds21

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

(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide (PubChem CID 88877308) has the molecular formula C21H48N6O and a molecular weight of 400.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide
PubChem CID88877308
Molecular FormulaC21H48N6O
Molecular Weight400.66 g/mol
Exact Mass400.39
IUPAC Name(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide
SMILESCC(C)CCNCCCC[C@H](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)/t20-/m0/s1
InChIKeyCRCYSNDCJMMZFG-FQEVSTJZSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide?
The IUPAC name of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide (CID 88877308) is (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide is CC(C)CCNCCCC[C@H](N)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide?
The InChIKey is CRCYSNDCJMMZFG-FQEVSTJZSA-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)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide?
(2S)-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 (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3-methylbutylamino)hexanamide is sourced from PubChem (CID 88877308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).