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

C20H46N6O — CID 23400711

IUPAC2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide
SMILESCCCCNCCCCC(N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C20H46N6O/c1-2-3-12-23-13-5-4-10-19(22)20(27)26-18-9-17-25-15-7-6-14-24-16-8-11-21/h19,23-25H,2-18,21-22H2,1H3,(H,26,27)
InChIKeyJWXCGHXMCJNSIE-UHFFFAOYSA-N
MW386.63 g/mol
LogP0.69
Rot. Bonds21

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

2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide (PubChem CID 23400711) has the molecular formula C20H46N6O and a molecular weight of 386.63 g/mol. Its IUPAC name is 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide.

Molecular Properties

Compound Name2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide
PubChem CID23400711
Molecular FormulaC20H46N6O
Molecular Weight386.63 g/mol
Exact Mass386.37
IUPAC Name2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide
SMILESCCCCNCCCCC(N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C20H46N6O/c1-2-3-12-23-13-5-4-10-19(22)20(27)26-18-9-17-25-15-7-6-14-24-16-8-11-21/h19,23-25H,2-18,21-22H2,1H3,(H,26,27)
InChIKeyJWXCGHXMCJNSIE-UHFFFAOYSA-N
XLogP0.69
TPSA117.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.63
LogP ≤ 50.69
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

(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(butanoylamino)pentanamide
CID 59104625
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-methylpropylamino)hexanamide
CID 88877305
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-hydroxypropanamide
CID 10924229
(5S)-5-amino-15-(3-aminopropylamino)-1-(hexylamino)pentadecan-6-one
CID 58260284

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide?
The IUPAC name of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide (CID 23400711) is 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide.
What is the SMILES notation for 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide?
The canonical SMILES for 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide is CCCCNCCCCC(N)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide?
The InChIKey is JWXCGHXMCJNSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H46N6O/c1-2-3-12-23-13-5-4-10-19(22)20(27)26-18-9-17-25-15-7-6-14-24-16-8-11-21/h19,23-25H,2-18,21-22H2,1H3,(H,26,27).
What are the key properties of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide?
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide has a molecular weight of 386.63 g/mol, XLogP of 0.69, 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-(butylamino)hexanamide is sourced from PubChem (CID 23400711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).