About (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
(1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 164602961) has the molecular formula C19H32N4O7S
and a molecular weight of 460.55 g/mol. Its IUPAC name is (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.
Molecular Properties
| Compound Name | (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate |
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| PubChem CID | 164602961 |
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| Molecular Formula | C19H32N4O7S |
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| Molecular Weight | 460.55 g/mol |
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| Exact Mass | 460.20 |
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| IUPAC Name | (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate |
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| SMILES | CC(C)C[C@H](NC(=O)OCC1CN(S(C)(=O)=O)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O |
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| InChI | InChI=1S/C19H32N4O7S/c1-12(2)6-16(18(26)21-15(10-24)7-14-4-5-20-17(14)25)22-19(27)30-11-13-8-23(9-13)31(3,28)29/h10,12-16H,4-9,11H2,1-3H3,(H,20,25)(H,21,26)(H,22,27)/t14-,15+,16+/m1/s1 |
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| InChIKey | LJBJVAVFPLJZST-PMPSAXMXSA-N |
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| XLogP | -0.77 |
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| TPSA | 150.98 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 31 |
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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 | 460.55 |
| LogP ≤ 5 | -0.77 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 164602961) is (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCC1CN(S(C)(=O)=O)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O.
What is the InChIKey of (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is LJBJVAVFPLJZST-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H32N4O7S/c1-12(2)6-16(18(26)21-15(10-24)7-14-4-5-20-17(14)25)22-19(27)30-11-13-8-23(9-13)31(3,28)29/h10,12-16H,4-9,11H2,1-3H3,(H,20,25)(H,21,26)(H,22,27)/t14-,15+,16+/m1/s1.
What are the key properties of (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
(1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 460.55 g/mol, XLogP of -0.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylazetidin-3-yl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 164602961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).