(5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one

C28H58N4O — CID 58260410

IUPAC(5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one
SMILESCC(C)=CCC[C@@H](C)CCNCCCC[C@H](N)C(=O)CCCCCCCCCNCCCN
InChIInChI=1S/C28H58N4O/c1-25(2)15-13-16-26(3)19-24-32-22-12-10-17-27(30)28(33)18-9-7-5-4-6-8-11-21-31-23-14-20-29/h15,26-27,31-32H,4-14,16-24,29-30H2,1-3H3/t26-,27+/m1/s1
InChIKeyGALVWDLXCPAELB-SXOMAYOGSA-N
MW466.80 g/mol
LogP5.47
Rot. Bonds25

About (5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one

(5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one (PubChem CID 58260410) has the molecular formula C28H58N4O and a molecular weight of 466.80 g/mol. Its IUPAC name is (5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one.

Molecular Properties

Compound Name(5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one
PubChem CID58260410
Molecular FormulaC28H58N4O
Molecular Weight466.80 g/mol
Exact Mass466.46
IUPAC Name(5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one
SMILESCC(C)=CCC[C@@H](C)CCNCCCC[C@H](N)C(=O)CCCCCCCCCNCCCN
InChIInChI=1S/C28H58N4O/c1-25(2)15-13-16-26(3)19-24-32-22-12-10-17-27(30)28(33)18-9-7-5-4-6-8-11-21-31-23-14-20-29/h15,26-27,31-32H,4-14,16-24,29-30H2,1-3H3/t26-,27+/m1/s1
InChIKeyGALVWDLXCPAELB-SXOMAYOGSA-N
XLogP5.47
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 55.47
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-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one with MolForge

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Related Compounds

9-Dierucoyl spermine
CID 129709738
9-Diarachidonoyl spermine
CID 129866140
9-Dinervonoyl spermine
CID 129866145
5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one
CID 11646865
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide
CID 23400708
(5S)-5-amino-15-(3-aminopropylamino)-1-(2-bicyclo[2.2.1]hept-5-enylmethylamino)pentadecan-6-one
CID 58260233
(4R)-2,4,9-trimethyl-4-(propan-2-ylamino)dec-8-en-3-one
CID 59409604
(4S)-2,4,9-trimethyl-4-(propan-2-ylamino)dec-8-en-3-one
CID 59409612
(4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
CID 59409622
2,9-Dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one
CID 59409623
(4S)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
CID 59409624
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide
CID 60027733

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one?
The IUPAC name of (5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one (CID 58260410) is (5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one.
What is the SMILES notation for (5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one?
The canonical SMILES for (5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one is CC(C)=CCC[C@@H](C)CCNCCCC[C@H](N)C(=O)CCCCCCCCCNCCCN.
What is the InChIKey of (5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one?
The InChIKey is GALVWDLXCPAELB-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H58N4O/c1-25(2)15-13-16-26(3)19-24-32-22-12-10-17-27(30)28(33)18-9-7-5-4-6-8-11-21-31-23-14-20-29/h15,26-27,31-32H,4-14,16-24,29-30H2,1-3H3/t26-,27+/m1/s1.
What are the key properties of (5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one?
(5S)-5-amino-15-(3-aminopropylamino)-1-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one has a molecular weight of 466.80 g/mol, XLogP of 5.47, 25 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-[[(3R)-3,7-dimethyloct-6-enyl]amino]pentadecan-6-one is sourced from PubChem (CID 58260410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).