About methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate
methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate (PubChem CID 144887155) has the molecular formula C19H38N6O5
and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate.
Molecular Properties
| Compound Name | methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate |
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| PubChem CID | 144887155 |
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| Molecular Formula | C19H38N6O5 |
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| Molecular Weight | 430.55 g/mol |
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| Exact Mass | 430.29 |
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| IUPAC Name | methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate |
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| SMILES | COC(=O)CCCC(=O)NC(C)CCNC(=O)CNC(=O)C(N)CCCNCCN |
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| InChI | InChI=1S/C19H38N6O5/c1-14(25-16(26)6-3-7-18(28)30-2)8-11-23-17(27)13-24-19(29)15(21)5-4-10-22-12-9-20/h14-15,22H,3-13,20-21H2,1-2H3,(H,23,27)(H,24,29)(H,25,26) |
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| InChIKey | SGFLBDPYPKNANB-UHFFFAOYSA-N |
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| XLogP | -1.89 |
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| TPSA | 177.67 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 430.55 |
| LogP ≤ 5 | -1.89 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate (CID 144887155) is methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate is COC(=O)CCCC(=O)NC(C)CCNC(=O)CNC(=O)C(N)CCCNCCN.
What is the InChIKey of methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate?
The InChIKey is SGFLBDPYPKNANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O5/c1-14(25-16(26)6-3-7-18(28)30-2)8-11-23-17(27)13-24-19(29)15(21)5-4-10-22-12-9-20/h14-15,22H,3-13,20-21H2,1-2H3,(H,23,27)(H,24,29)(H,25,26).
What are the key properties of methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate?
methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate has a molecular weight of 430.55 g/mol, XLogP of -1.89, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate is sourced from PubChem (CID 144887155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).