About N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide
N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide (PubChem CID 89061580) has the molecular formula C22H50N10O3
and a molecular weight of 502.71 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide.
Molecular Properties
| Compound Name | N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide |
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| PubChem CID | 89061580 |
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| Molecular Formula | C22H50N10O3 |
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| Molecular Weight | 502.71 g/mol |
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| Exact Mass | 502.41 |
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| IUPAC Name | N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide |
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| SMILES | C=C(CCN(CCC(=O)NCCN)CCN(CCCONCCN)CCC(=O)NCCN)NCN |
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| InChI | InChI=1S/C22H50N10O3/c1-20(29-19-26)3-13-32(15-5-22(34)28-10-7-24)17-16-31(12-2-18-35-30-11-8-25)14-4-21(33)27-9-6-23/h29-30H,1-19,23-26H2,(H,27,33)(H,28,34) |
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| InChIKey | PEIPIFUDYHPDLI-UHFFFAOYSA-N |
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| XLogP | -3.20 |
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| TPSA | 202.05 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 25 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 502.71 |
| LogP ≤ 5 | -3.20 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide?
The IUPAC name of N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide (CID 89061580) is N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide?
The canonical SMILES for N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide is C=C(CCN(CCC(=O)NCCN)CCN(CCCONCCN)CCC(=O)NCCN)NCN.
What is the InChIKey of N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide?
The InChIKey is PEIPIFUDYHPDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H50N10O3/c1-20(29-19-26)3-13-32(15-5-22(34)28-10-7-24)17-16-31(12-2-18-35-30-11-8-25)14-4-21(33)27-9-6-23/h29-30H,1-19,23-26H2,(H,27,33)(H,28,34).
What are the key properties of N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide?
N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide has a molecular weight of 502.71 g/mol, XLogP of -3.20, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide is sourced from PubChem (CID 89061580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).