About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 59187346) has the molecular formula C21H40N4O4
and a molecular weight of 412.58 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
Molecular Properties
| Compound Name | (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid |
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| PubChem CID | 59187346 |
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| Molecular Formula | C21H40N4O4 |
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| Molecular Weight | 412.58 g/mol |
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| Exact Mass | 412.30 |
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| IUPAC Name | (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid |
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| SMILES | CC(C)[C@@H](C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O |
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| InChI | InChI=1S/C21H40N4O4/c1-14(2)15(3)23-19(26)18(13-16-9-5-4-6-10-16)25-21(29)24-17(20(27)28)11-7-8-12-22/h14-18H,4-13,22H2,1-3H3,(H,23,26)(H,27,28)(H2,24,25,29)/t15-,17+,18-/m1/s1 |
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| InChIKey | PGKTWPKLTNYPMW-BPQIPLTHSA-N |
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| XLogP | 2.37 |
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| TPSA | 133.55 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 412.58 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 59187346) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is CC(C)[C@@H](C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is PGKTWPKLTNYPMW-BPQIPLTHSA-N. The full InChI is InChI=1S/C21H40N4O4/c1-14(2)15(3)23-19(26)18(13-16-9-5-4-6-10-16)25-21(29)24-17(20(27)28)11-7-8-12-22/h14-18H,4-13,22H2,1-3H3,(H,23,26)(H,27,28)(H2,24,25,29)/t15-,17+,18-/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 412.58 g/mol, XLogP of 2.37, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 59187346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).