About (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
(2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11284255) has the molecular formula C29H31N3O6S
and a molecular weight of 549.65 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid |
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| PubChem CID | 11284255 |
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| Molecular Formula | C29H31N3O6S |
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| Molecular Weight | 549.65 g/mol |
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| Exact Mass | 549.19 |
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| IUPAC Name | (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid |
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| SMILES | Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N(C)C)c12 |
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| InChI | InChI=1S/C29H31N3O6S/c1-17(2)26(29(34)35)31-39(36,37)22-15-11-20(12-16-22)19-9-13-21(14-10-19)30-28(33)27-18(3)25-23(32(4)5)7-6-8-24(25)38-27/h6-17,26,31H,1-5H3,(H,30,33)(H,34,35)/t26-/m0/s1 |
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| InChIKey | NSOWFDNMRUSVGR-SANMLTNESA-N |
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| XLogP | 5.11 |
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| TPSA | 128.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.65 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11284255) is (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N(C)C)c12.
What is the InChIKey of (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NSOWFDNMRUSVGR-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-17(2)26(29(34)35)31-39(36,37)22-15-11-20(12-16-22)19-9-13-21(14-10-19)30-28(33)27-18(3)25-23(32(4)5)7-6-8-24(25)38-27/h6-17,26,31H,1-5H3,(H,30,33)(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 549.65 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[[4-(dimethylamino)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11284255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).