(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

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 CID163961122
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
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
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
XLogP2.73
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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).