About (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 86345273) has the molecular formula C17H33N5O5
and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide |
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| PubChem CID | 86345273 |
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| Molecular Formula | C17H33N5O5 |
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| Molecular Weight | 387.48 g/mol |
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| Exact Mass | 387.25 |
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| IUPAC Name | (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide |
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| SMILES | CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(C)C)C(N)=O |
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| InChI | InChI=1S/C17H33N5O5/c1-10(2)8-13(15(19)25)22-16(26)12(6-4-5-7-18)21-17(27)14(9-23)20-11(3)24/h10,12-14,23H,4-9,18H2,1-3H3,(H2,19,25)(H,20,24)(H,21,27)(H,22,26)/t12-,13+,14-/m0/s1 |
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| InChIKey | JRTSFGRYHSHGEP-MJBXVCDLSA-N |
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| XLogP | -1.89 |
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| TPSA | 176.64 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 387.48 |
| LogP ≤ 5 | -1.89 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide (CID 86345273) is (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
The InChIKey is JRTSFGRYHSHGEP-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H33N5O5/c1-10(2)8-13(15(19)25)22-16(26)12(6-4-5-7-18)21-17(27)14(9-23)20-11(3)24/h10,12-14,23H,4-9,18H2,1-3H3,(H2,19,25)(H,20,24)(H,21,27)(H,22,26)/t12-,13+,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 387.48 g/mol, XLogP of -1.89, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 86345273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).