About [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid
[(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid (PubChem CID 87388590) has the molecular formula C19H36N4O6
and a molecular weight of 416.52 g/mol. Its IUPAC name is [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid.
Molecular Properties
| Compound Name | [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid |
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| PubChem CID | 87388590 |
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| Molecular Formula | C19H36N4O6 |
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| Molecular Weight | 416.52 g/mol |
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| Exact Mass | 416.26 |
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| IUPAC Name | [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid |
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| SMILES | CC(C)C(C=O)NCCCCCCC(NC(=O)O)N[C@H](C(=O)NC(=O)O)C(C)C |
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| InChI | InChI=1S/C19H36N4O6/c1-12(2)14(11-24)20-10-8-6-5-7-9-15(22-18(26)27)21-16(13(3)4)17(25)23-19(28)29/h11-16,20-22H,5-10H2,1-4H3,(H,23,25)(H,26,27)(H,28,29)/t14?,15?,16-/m0/s1 |
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| InChIKey | XPXAVWGOHYRVGN-GPANFISMSA-N |
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| XLogP | 1.75 |
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| TPSA | 156.86 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 416.52 |
| LogP ≤ 5 | 1.75 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid?
The IUPAC name of [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid (CID 87388590) is [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid is CC(C)C(C=O)NCCCCCCC(NC(=O)O)N[C@H](C(=O)NC(=O)O)C(C)C.
What is the InChIKey of [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid?
The InChIKey is XPXAVWGOHYRVGN-GPANFISMSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-12(2)14(11-24)20-10-8-6-5-7-9-15(22-18(26)27)21-16(13(3)4)17(25)23-19(28)29/h11-16,20-22H,5-10H2,1-4H3,(H,23,25)(H,26,27)(H,28,29)/t14?,15?,16-/m0/s1.
What are the key properties of [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid?
[(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid has a molecular weight of 416.52 g/mol, XLogP of 1.75, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[1-(carboxyamino)-7-[(3-methyl-1-oxobutan-2-yl)amino]heptyl]amino]-3-methylbutanoyl]carbamic acid is sourced from PubChem (CID 87388590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).