About N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide
N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide (PubChem CID 91195124) has the molecular formula C19H32N4O7S
and a molecular weight of 460.55 g/mol. Its IUPAC name is N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide.
Molecular Properties
| Compound Name | N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide |
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| PubChem CID | 91195124 |
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| Molecular Formula | C19H32N4O7S |
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| Molecular Weight | 460.55 g/mol |
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| Exact Mass | 460.20 |
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| IUPAC Name | N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide |
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| SMILES | NC(C=O)CCCCNC(=O)COCCOCCn1c(O)cc(SCC(N)C=O)c1O |
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| InChI | InChI=1S/C19H32N4O7S/c20-14(10-24)3-1-2-4-22-17(26)12-30-8-7-29-6-5-23-18(27)9-16(19(23)28)31-13-15(21)11-25/h9-11,14-15,27-28H,1-8,12-13,20-21H2,(H,22,26) |
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| InChIKey | NTNUEADUTNUTBJ-UHFFFAOYSA-N |
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| XLogP | -0.64 |
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| TPSA | 179.13 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 18 |
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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 | 460.55 |
| LogP ≤ 5 | -0.64 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide?
The IUPAC name of N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide (CID 91195124) is N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide.
What is the SMILES notation for N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide?
The canonical SMILES for N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide is NC(C=O)CCCCNC(=O)COCCOCCn1c(O)cc(SCC(N)C=O)c1O.
What is the InChIKey of N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide?
The InChIKey is NTNUEADUTNUTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O7S/c20-14(10-24)3-1-2-4-22-17(26)12-30-8-7-29-6-5-23-18(27)9-16(19(23)28)31-13-15(21)11-25/h9-11,14-15,27-28H,1-8,12-13,20-21H2,(H,22,26).
What are the key properties of N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide?
N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide has a molecular weight of 460.55 g/mol, XLogP of -0.64, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 91195124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).