About (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid
(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid (PubChem CID 167019929) has the molecular formula C27H22Cl2FN3O5
and a molecular weight of 558.39 g/mol. Its IUPAC name is (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid |
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| PubChem CID | 167019929 |
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| Molecular Formula | C27H22Cl2FN3O5 |
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| Molecular Weight | 558.39 g/mol |
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| Exact Mass | 557.09 |
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| IUPAC Name | (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid |
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| SMILES | O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NCc2[nH]c3ccccc3c2F)C(=O)O)c(Cl)c1 |
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| InChI | InChI=1S/C27H22Cl2FN3O5/c28-18-9-15(26(36)32-12-14-4-3-5-16(34)8-14)10-19(29)24(18)23(35)11-21(27(37)38)31-13-22-25(30)17-6-1-2-7-20(17)33-22/h1-10,21,31,33-34H,11-13H2,(H,32,36)(H,37,38)/t21-/m0/s1 |
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| InChIKey | BHAQJGFGOJXSQG-NRFANRHFSA-N |
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| XLogP | 5.07 |
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| TPSA | 131.52 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.39 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid (CID 167019929) is (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid is O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NCc2[nH]c3ccccc3c2F)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is BHAQJGFGOJXSQG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22Cl2FN3O5/c28-18-9-15(26(36)32-12-14-4-3-5-16(34)8-14)10-19(29)24(18)23(35)11-21(27(37)38)31-13-22-25(30)17-6-1-2-7-20(17)33-22/h1-10,21,31,33-34H,11-13H2,(H,32,36)(H,37,38)/t21-/m0/s1.
What are the key properties of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid?
(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 558.39 g/mol, XLogP of 5.07, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indol-2-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167019929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).