About 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 78427832) has the molecular formula C29H26N4O4S
and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid |
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| PubChem CID | 78427832 |
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| Molecular Formula | C29H26N4O4S |
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| Molecular Weight | 526.62 g/mol |
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| Exact Mass | 526.17 |
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| IUPAC Name | 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid |
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| SMILES | CC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1 |
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| InChI | InChI=1S/C29H26N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h3-6,8-18H,19-21H2,1H3,(H,31,32)(H,34,35) |
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| InChIKey | MTKPJFZISNQXPY-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 112.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.62 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 78427832) is 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is MTKPJFZISNQXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h3-6,8-18H,19-21H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 526.62 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 78427832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).