About N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (PubChem CID 42636042) has the molecular formula C28H29Cl2FN4O4S
and a molecular weight of 607.54 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.
Molecular Properties
| Compound Name | N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide |
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| PubChem CID | 42636042 |
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| Molecular Formula | C28H29Cl2FN4O4S |
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| Molecular Weight | 607.54 g/mol |
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| Exact Mass | 606.13 |
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| IUPAC Name | N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide |
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| SMILES | CC[C@H](NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O |
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| InChI | InChI=1S/C28H29Cl2FN4O4S/c1-3-25(27(32)36)33-28(37)19-12-22(31)14-23(13-19)35(40(2,38)39)24-15-34(16-24)26(17-4-8-20(29)9-5-17)18-6-10-21(30)11-7-18/h4-14,24-26H,3,15-16H2,1-2H3,(H2,32,36)(H,33,37)/t25-/m0/s1 |
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| InChIKey | GAQJYQXAMLNJOL-VWLOTQADSA-N |
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| XLogP | 4.37 |
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| TPSA | 112.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 607.54 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The IUPAC name of N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (CID 42636042) is N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is CC[C@H](NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The InChIKey is GAQJYQXAMLNJOL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O4S/c1-3-25(27(32)36)33-28(37)19-12-22(31)14-23(13-19)35(40(2,38)39)24-15-34(16-24)26(17-4-8-20(29)9-5-17)18-6-10-21(30)11-7-18/h4-14,24-26H,3,15-16H2,1-2H3,(H2,32,36)(H,33,37)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide has a molecular weight of 607.54 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is sourced from PubChem (CID 42636042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).