About 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid
2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid (PubChem CID 122177376) has the molecular formula C30H26N4O7S
and a molecular weight of 586.63 g/mol. Its IUPAC name is 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid |
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| PubChem CID | 122177376 |
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| Molecular Formula | C30H26N4O7S |
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| Molecular Weight | 586.63 g/mol |
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| Exact Mass | 586.15 |
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| IUPAC Name | 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid |
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| SMILES | Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)O)c3ccccc32)cc1 |
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| InChI | InChI=1S/C30H26N4O7S/c1-18-10-12-20(13-11-18)42(40,41)34-17-23(22-7-3-5-9-26(22)34)28(37)30(39)33-25(29(38)32-16-27(35)36)14-19-15-31-24-8-4-2-6-21(19)24/h2-13,15,17,25,31H,14,16H2,1H3,(H,32,38)(H,33,39)(H,35,36)/t25-/m0/s1 |
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| InChIKey | UVNDWKYBZGLGEE-VWLOTQADSA-N |
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| XLogP | 2.78 |
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| TPSA | 167.43 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.63 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid (CID 122177376) is 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid is Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)O)c3ccccc32)cc1.
What is the InChIKey of 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid?
The InChIKey is UVNDWKYBZGLGEE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H26N4O7S/c1-18-10-12-20(13-11-18)42(40,41)34-17-23(22-7-3-5-9-26(22)34)28(37)30(39)33-25(29(38)32-16-27(35)36)14-19-15-31-24-8-4-2-6-21(19)24/h2-13,15,17,25,31H,14,16H2,1H3,(H,32,38)(H,33,39)(H,35,36)/t25-/m0/s1.
What are the key properties of 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid has a molecular weight of 586.63 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 122177376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).