About 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide
2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71570176) has the molecular formula C22H48N12O2
and a molecular weight of 512.71 g/mol. Its IUPAC name is 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide.
Molecular Properties
| Compound Name | 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide |
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| PubChem CID | 71570176 |
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| Molecular Formula | C22H48N12O2 |
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| Molecular Weight | 512.71 g/mol |
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| Exact Mass | 512.40 |
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| IUPAC Name | 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide |
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| SMILES | NC(N)=NCCCC(N)C(=O)NCCCN1CCN(CCCNC(=O)C(N)CCCN=C(N)N)CC1 |
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| InChI | InChI=1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32) |
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| InChIKey | HRDUUSCYRPOMSO-UHFFFAOYSA-N |
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| XLogP | -3.62 |
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| TPSA | 245.52 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.71 |
| LogP ≤ 5 | -3.62 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide (CID 71570176) is 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide is NC(N)=NCCCC(N)C(=O)NCCCN1CCN(CCCNC(=O)C(N)CCCN=C(N)N)CC1.
What is the InChIKey of 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is HRDUUSCYRPOMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32).
What are the key properties of 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide?
2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 512.71 g/mol, XLogP of -3.62, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71570176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).