About 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid
2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid (PubChem CID 51349883) has the molecular formula C25H45N5O8
and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid.
Molecular Properties
| Compound Name | 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid |
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| PubChem CID | 51349883 |
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| Molecular Formula | C25H45N5O8 |
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| Molecular Weight | 543.66 g/mol |
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| Exact Mass | 543.33 |
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| IUPAC Name | 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid |
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| SMILES | CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N=C(N)N)C(=O)O)C(=O)O)C(=O)O |
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| InChI | InChI=1S/C25H45N5O8/c1-2-3-4-5-6-7-8-9-10-14-20(31)29-19(24(37)38)15-16-21(32)28-17(22(33)34)12-11-13-18(23(35)36)30-25(26)27/h17-19H,2-16H2,1H3,(H,28,32)(H,29,31)(H,33,34)(H,35,36)(H,37,38)(H4,26,27,30)/t17?,18?,19-/m1/s1 |
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| InChIKey | KNNHNZDBRYKYIB-CTWPCTMYSA-N |
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| XLogP | 1.72 |
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| TPSA | 234.50 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.66 |
| LogP ≤ 5 | 1.72 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid?
The IUPAC name of 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid (CID 51349883) is 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid.
What is the SMILES notation for 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid?
The canonical SMILES for 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid is CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N=C(N)N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid?
The InChIKey is KNNHNZDBRYKYIB-CTWPCTMYSA-N. The full InChI is InChI=1S/C25H45N5O8/c1-2-3-4-5-6-7-8-9-10-14-20(31)29-19(24(37)38)15-16-21(32)28-17(22(33)34)12-11-13-18(23(35)36)30-25(26)27/h17-19H,2-16H2,1H3,(H,28,32)(H,29,31)(H,33,34)(H,35,36)(H,37,38)(H4,26,27,30)/t17?,18?,19-/m1/s1.
What are the key properties of 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid?
2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid has a molecular weight of 543.66 g/mol, XLogP of 1.72, 23 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]-6-(diaminomethylideneamino)heptanedioic acid is sourced from PubChem (CID 51349883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).