About [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
[2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate (PubChem CID 57085197) has the molecular formula C29H30N4O7S
and a molecular weight of 578.65 g/mol. Its IUPAC name is [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate.
Molecular Properties
| Compound Name | [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate |
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| PubChem CID | 57085197 |
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| Molecular Formula | C29H30N4O7S |
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| Molecular Weight | 578.65 g/mol |
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| Exact Mass | 578.18 |
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| IUPAC Name | [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate |
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| SMILES | CN(C(=O)C=Cc1ccc(OC(=O)CN)c(OC(=O)CN)c1)c1ccc(S(=O)(=O)NC2Cc3ccccc3C2)cc1 |
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| InChI | InChI=1S/C29H30N4O7S/c1-33(27(34)13-7-19-6-12-25(39-28(35)17-30)26(14-19)40-29(36)18-31)23-8-10-24(11-9-23)41(37,38)32-22-15-20-4-2-3-5-21(20)16-22/h2-14,22,32H,15-18,30-31H2,1H3 |
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| InChIKey | NWDSCNIYPGUUEH-UHFFFAOYSA-N |
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| XLogP | 1.54 |
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| TPSA | 171.12 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.65 |
| LogP ≤ 5 | 1.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate?
The IUPAC name of [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate (CID 57085197) is [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate.
What is the SMILES notation for [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate?
The canonical SMILES for [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate is CN(C(=O)C=Cc1ccc(OC(=O)CN)c(OC(=O)CN)c1)c1ccc(S(=O)(=O)NC2Cc3ccccc3C2)cc1.
What is the InChIKey of [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate?
The InChIKey is NWDSCNIYPGUUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O7S/c1-33(27(34)13-7-19-6-12-25(39-28(35)17-30)26(14-19)40-29(36)18-31)23-8-10-24(11-9-23)41(37,38)32-22-15-20-4-2-3-5-21(20)16-22/h2-14,22,32H,15-18,30-31H2,1H3.
What are the key properties of [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate?
[2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate has a molecular weight of 578.65 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoacetyl)oxy-4-[3-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)-N-methylanilino]-3-oxoprop-1-enyl]phenyl] 2-aminoacetate is sourced from PubChem (CID 57085197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).