(5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one

C26H50N4O — CID 58260233

IUPAC(5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one
SMILESNCCCNCCCCCCCCCC(=O)[C@@H](N)CCCCNCC1CC2C=CC1C2
InChIInChI=1S/C26H50N4O/c27-15-10-18-29-16-8-5-3-1-2-4-6-12-26(31)25(28)11-7-9-17-30-21-24-20-22-13-14-23(24)19-22/h13-14,22-25,29-30H,1-12,15-21,27-28H2/t22?,23?,24?,25-/m0/s1
InChIKeyFUXBQXYWGBOIOD-DGGBHQDZSA-N
MW434.71 g/mol
LogP3.91
Rot. Bonds21

About (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one

(5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one (PubChem CID 58260233) has the molecular formula C26H50N4O and a molecular weight of 434.71 g/mol. Its IUPAC name is (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one.

Molecular Properties

Compound Name(5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one
PubChem CID58260233
Molecular FormulaC26H50N4O
Molecular Weight434.71 g/mol
Exact Mass434.40
IUPAC Name(5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one
SMILESNCCCNCCCCCCCCCC(=O)[C@@H](N)CCCCNCC1CC2C=CC1C2
InChIInChI=1S/C26H50N4O/c27-15-10-18-29-16-8-5-3-1-2-4-6-12-26(31)25(28)11-7-9-17-30-21-24-20-22-13-14-23(24)19-22/h13-14,22-25,29-30H,1-12,15-21,27-28H2/t22?,23?,24?,25-/m0/s1
InChIKeyFUXBQXYWGBOIOD-DGGBHQDZSA-N
XLogP3.91
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.71
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one with MolForge

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Related Compounds

2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide
CID 23400709
(5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one
CID 58260410
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide
CID 60044751
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide
CID 70658076
2-(6-Aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 170122552
N-[3-[3-(3-aminopropylamino)propylamino]propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 9901223
N-cyclododecylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 108478362

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one?
The IUPAC name of (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one (CID 58260233) is (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one.
What is the SMILES notation for (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one?
The canonical SMILES for (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one is NCCCNCCCCCCCCCC(=O)[C@@H](N)CCCCNCC1CC2C=CC1C2.
What is the InChIKey of (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one?
The InChIKey is FUXBQXYWGBOIOD-DGGBHQDZSA-N. The full InChI is InChI=1S/C26H50N4O/c27-15-10-18-29-16-8-5-3-1-2-4-6-12-26(31)25(28)11-7-9-17-30-21-24-20-22-13-14-23(24)19-22/h13-14,22-25,29-30H,1-12,15-21,27-28H2/t22?,23?,24?,25-/m0/s1.
What are the key properties of (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one?
(5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one has a molecular weight of 434.71 g/mol, XLogP of 3.91, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one is sourced from PubChem (CID 58260233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).