About [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium
[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium (PubChem CID 23385671) has the molecular formula C35H39N2O6S+
and a molecular weight of 615.77 g/mol. Its IUPAC name is [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium.
Molecular Properties
| Compound Name | [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium |
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| PubChem CID | 23385671 |
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| Molecular Formula | C35H39N2O6S+ |
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| Molecular Weight | 615.77 g/mol |
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| Exact Mass | 615.25 |
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| IUPAC Name | [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium |
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| SMILES | Cc1ccc(S(=O)(=O)[N+](Cc2ccccc2)(C(=O)OCc2ccccc2)[C@@H](CCCCN)C(=O)OCc2ccccc2)cc1 |
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| InChI | InChI=1S/C35H39N2O6S/c1-28-20-22-32(23-21-28)44(40,41)37(25-29-13-5-2-6-14-29,35(39)43-27-31-17-9-4-10-18-31)33(19-11-12-24-36)34(38)42-26-30-15-7-3-8-16-30/h2-10,13-18,20-23,33H,11-12,19,24-27,36H2,1H3/q+1/t33-,37?/m0/s1 |
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| InChIKey | KZNAMHAVOSWURL-AYZYUMGXSA-N |
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| XLogP | 6.28 |
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| TPSA | 112.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.77 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium?
The IUPAC name of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium (CID 23385671) is [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium.
What is the SMILES notation for [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium?
The canonical SMILES for [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium is Cc1ccc(S(=O)(=O)[N+](Cc2ccccc2)(C(=O)OCc2ccccc2)[C@@H](CCCCN)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium?
The InChIKey is KZNAMHAVOSWURL-AYZYUMGXSA-N. The full InChI is InChI=1S/C35H39N2O6S/c1-28-20-22-32(23-21-28)44(40,41)37(25-29-13-5-2-6-14-29,35(39)43-27-31-17-9-4-10-18-31)33(19-11-12-24-36)34(38)42-26-30-15-7-3-8-16-30/h2-10,13-18,20-23,33H,11-12,19,24-27,36H2,1H3/q+1/t33-,37?/m0/s1.
What are the key properties of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium?
[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium has a molecular weight of 615.77 g/mol, XLogP of 6.28, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium is sourced from PubChem (CID 23385671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).