About tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate (PubChem CID 140502994) has the molecular formula C34H37N3O6S
and a molecular weight of 615.75 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate |
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| PubChem CID | 140502994 |
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| Molecular Formula | C34H37N3O6S |
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| Molecular Weight | 615.75 g/mol |
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| Exact Mass | 615.24 |
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| IUPAC Name | tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate |
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| SMILES | C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)cc1)N(C[C@H](O)c1cccnc1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C34H37N3O6S/c1-24(37(33(40)43-34(2,3)4)23-31(38)29-11-8-20-35-22-29)21-25-12-14-26(15-13-25)27-16-18-30(19-17-27)44(41,42)36-32(39)28-9-6-5-7-10-28/h5-20,22,24,31,38H,21,23H2,1-4H3,(H,36,39)/t24-,31+/m1/s1 |
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| InChIKey | LAQGVTFTLWNHCX-XJFCNFDWSA-N |
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| XLogP | 5.77 |
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| TPSA | 125.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 615.75 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate (CID 140502994) is tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate is C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)cc1)N(C[C@H](O)c1cccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
The InChIKey is LAQGVTFTLWNHCX-XJFCNFDWSA-N. The full InChI is InChI=1S/C34H37N3O6S/c1-24(37(33(40)43-34(2,3)4)23-31(38)29-11-8-20-35-22-29)21-25-12-14-26(15-13-25)27-16-18-30(19-17-27)44(41,42)36-32(39)28-9-6-5-7-10-28/h5-20,22,24,31,38H,21,23H2,1-4H3,(H,36,39)/t24-,31+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate has a molecular weight of 615.75 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate is sourced from PubChem (CID 140502994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).