About N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 23526546) has the molecular formula C20H31N4O7PS
and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
Molecular Properties
| Compound Name | N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide |
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| PubChem CID | 23526546 |
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| Molecular Formula | C20H31N4O7PS |
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| Molecular Weight | 502.53 g/mol |
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| Exact Mass | 502.17 |
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| IUPAC Name | N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide |
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| SMILES | NCC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S |
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| InChI | InChI=1S/C20H31N4O7PS/c21-13-15(20(29)32-33)3-1-2-7-22-17(26)14-31-12-11-30-10-8-23-16(25)6-9-24-18(27)4-5-19(24)28/h4-5,15H,1-3,6-14,21H2,(H,22,26)(H,23,25) |
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| InChIKey | KYBZNZBLVPBRJQ-UHFFFAOYSA-N |
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| XLogP | -0.75 |
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| TPSA | 157.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.53 |
| LogP ≤ 5 | -0.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 23526546) is N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is NCC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is KYBZNZBLVPBRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N4O7PS/c21-13-15(20(29)32-33)3-1-2-7-22-17(26)14-31-12-11-30-10-8-23-16(25)6-9-24-18(27)4-5-19(24)28/h4-5,15H,1-3,6-14,21H2,(H,22,26)(H,23,25).
What are the key properties of N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 502.53 g/mol, XLogP of -0.75, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 23526546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).