(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
C28H33N3O5 — CID 163961122
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C1CCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1ccc(-c2ccccc2)[nH]1)C(=O)CO
InChIInChI=1S/C28H33N3O5/c32-16-25(34)23(14-18-8-5-11-24(18)33)30-27(35)26-20-10-4-9-19(20)15-31(26)28(36)22-13-12-21(29-22)17-6-2-1-3-7-17/h1-3,6-7,12-13,18-20,23,26,29,32H,4-5,8-11,14-16H2,(H,30,35)/t18-,19-,20-,23-,26-/m0/s1
InChIKeySHNVEHZATURFOD-UHPAPJHYSA-N
MW491.59 g/mol
LogP2.73
Rot. Bonds8
About (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163961122) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
Molecular Properties
| Compound Name | (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide |
|---|---|
| PubChem CID | 163961122 |
| Molecular Formula | C28H33N3O5 |
| Molecular Weight | 491.59 g/mol |
| Exact Mass | 491.24 |
| IUPAC Name | (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide |
| SMILES | O=C1CCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1ccc(-c2ccccc2)[nH]1)C(=O)CO |
| InChI | InChI=1S/C28H33N3O5/c32-16-25(34)23(14-18-8-5-11-24(18)33)30-27(35)26-20-10-4-9-19(20)15-31(26)28(36)22-13-12-21(29-22)17-6-2-1-3-7-17/h1-3,6-7,12-13,18-20,23,26,29,32H,4-5,8-11,14-16H2,(H,30,35)/t18-,19-,20-,23-,26-/m0/s1 |
| InChIKey | SHNVEHZATURFOD-UHPAPJHYSA-N |
| XLogP | 2.73 |
| TPSA | 119.57 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| Complexity | — |
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|---|
| MW ≤ 500 | 491.59 |
| LogP ≤ 5 | 2.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163961122) is (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C1CCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1ccc(-c2ccccc2)[nH]1)C(=O)CO.
What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is SHNVEHZATURFOD-UHPAPJHYSA-N. The full InChI is InChI=1S/C28H33N3O5/c32-16-25(34)23(14-18-8-5-11-24(18)33)30-27(35)26-20-10-4-9-19(20)15-31(26)28(36)22-13-12-21(29-22)17-6-2-1-3-7-17/h1-3,6-7,12-13,18-20,23,26,29,32H,4-5,8-11,14-16H2,(H,30,35)/t18-,19-,20-,23-,26-/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163961122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163961122 — identifiers, structure, computed properties (public domain)
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