About N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide
N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide (PubChem CID 166686747) has the molecular formula C30H56N7O12P
and a molecular weight of 737.79 g/mol. Its IUPAC name is N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide.
Molecular Properties
| Compound Name | N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide |
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| PubChem CID | 166686747 |
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| Molecular Formula | C30H56N7O12P |
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| Molecular Weight | 737.79 g/mol |
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| Exact Mass | 737.37 |
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| IUPAC Name | N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide |
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| SMILES | COP(=O)(Oc1ccc(CC(C(=O)NCCOCCON)N(CC(=O)NCCOCCON)CC(=O)NCCOCCON)cc1)C(C)(C)C |
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| InChI | InChI=1S/C30H56N7O12P/c1-30(2,3)50(41,42-4)49-25-7-5-24(6-8-25)21-26(29(40)36-11-14-45-17-20-48-33)37(22-27(38)34-9-12-43-15-18-46-31)23-28(39)35-10-13-44-16-19-47-32/h5-8,26H,9-23,31-33H2,1-4H3,(H,34,38)(H,35,39)(H,36,40) |
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| InChIKey | URWOBSXUUUIBPU-UHFFFAOYSA-N |
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| XLogP | -1.01 |
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| TPSA | 259.51 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 29 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 737.79 |
| LogP ≤ 5 | -1.01 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide?
The IUPAC name of N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide (CID 166686747) is N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide.
What is the SMILES notation for N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide?
The canonical SMILES for N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide is COP(=O)(Oc1ccc(CC(C(=O)NCCOCCON)N(CC(=O)NCCOCCON)CC(=O)NCCOCCON)cc1)C(C)(C)C.
What is the InChIKey of N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide?
The InChIKey is URWOBSXUUUIBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N7O12P/c1-30(2,3)50(41,42-4)49-25-7-5-24(6-8-25)21-26(29(40)36-11-14-45-17-20-48-33)37(22-27(38)34-9-12-43-15-18-46-31)23-28(39)35-10-13-44-16-19-47-32/h5-8,26H,9-23,31-33H2,1-4H3,(H,34,38)(H,35,39)(H,36,40).
What are the key properties of N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide?
N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide has a molecular weight of 737.79 g/mol, XLogP of -1.01, 29 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide is sourced from PubChem (CID 166686747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).