About (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide (PubChem CID 70658076) has the molecular formula C24H48N6O
and a molecular weight of 436.69 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide.
Molecular Properties
| Compound Name | (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide |
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| PubChem CID | 70658076 |
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| Molecular Formula | C24H48N6O |
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| Molecular Weight | 436.69 g/mol |
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| Exact Mass | 436.39 |
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| IUPAC Name | (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide |
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| SMILES | NCCCNCCCCNCCCNC(=O)[C@@H](N)CCCCNCC1CC2C=CC1C2 |
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| InChI | InChI=1S/C24H48N6O/c25-10-5-14-27-11-3-4-12-28-15-6-16-30-24(31)23(26)7-1-2-13-29-19-22-18-20-8-9-21(22)17-20/h8-9,20-23,27-29H,1-7,10-19,25-26H2,(H,30,31)/t20?,21?,22?,23-/m0/s1 |
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| InChIKey | IOWUZUKAROQENB-JVLTXYAPSA-N |
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| XLogP | 1.10 |
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| TPSA | 117.23 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 436.69 |
| LogP ≤ 5 | 1.10 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide?
The IUPAC name of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide (CID 70658076) is (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide is NCCCNCCCCNCCCNC(=O)[C@@H](N)CCCCNCC1CC2C=CC1C2.
What is the InChIKey of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide?
The InChIKey is IOWUZUKAROQENB-JVLTXYAPSA-N. The full InChI is InChI=1S/C24H48N6O/c25-10-5-14-27-11-3-4-12-28-15-6-16-30-24(31)23(26)7-1-2-13-29-19-22-18-20-8-9-21(22)17-20/h8-9,20-23,27-29H,1-7,10-19,25-26H2,(H,30,31)/t20?,21?,22?,23-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide?
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide has a molecular weight of 436.69 g/mol, XLogP of 1.10, 20 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-(2-bicyclo[2.2.1]hept-5-enylmethylamino)hexanamide is sourced from PubChem (CID 70658076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).