About (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
(2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 69062846) has the molecular formula C27H27N4O2S2+
and a molecular weight of 503.67 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide.
Molecular Properties
| Compound Name | (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide |
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| PubChem CID | 69062846 |
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| Molecular Formula | C27H27N4O2S2+ |
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| Molecular Weight | 503.67 g/mol |
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| Exact Mass | 503.16 |
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| IUPAC Name | (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide |
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| SMILES | C[C@@H]1CCC[N+]1(C(=O)CSc1nc(-c2ccccc2)cs1)C(=O)Nc1ccccc1-n1cccc1 |
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| InChI | InChI=1S/C27H26N4O2S2/c1-20-10-9-17-31(20,26(33)28-22-13-5-6-14-24(22)30-15-7-8-16-30)25(32)19-35-27-29-23(18-34-27)21-11-3-2-4-12-21/h2-8,11-16,18,20H,9-10,17,19H2,1H3/p+1/t20-,31?/m1/s1 |
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| InChIKey | XEKFUEYZXRICCD-DXHYANOHSA-O |
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| XLogP | 6.45 |
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| TPSA | 63.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.67 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide (CID 69062846) is (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)CSc1nc(-c2ccccc2)cs1)C(=O)Nc1ccccc1-n1cccc1.
What is the InChIKey of (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is XEKFUEYZXRICCD-DXHYANOHSA-O. The full InChI is InChI=1S/C27H26N4O2S2/c1-20-10-9-17-31(20,26(33)28-22-13-5-6-14-24(22)30-15-7-8-16-30)25(32)19-35-27-29-23(18-34-27)21-11-3-2-4-12-21/h2-8,11-16,18,20H,9-10,17,19H2,1H3/p+1/t20-,31?/m1/s1.
What are the key properties of (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
(2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 69062846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).