(3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C24H31N3O5 — CID 166964402

IUPAC(3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)CCc1cccc(O)c1
InChIInChI=1S/C24H31N3O5/c28-14-18(12-16-9-10-25-23(16)31)26-24(32)22-20-6-2-4-17(20)13-27(22)21(30)8-7-15-3-1-5-19(29)11-15/h1,3,5,11,14,16-18,20,22,29H,2,4,6-10,12-13H2,(H,25,31)(H,26,32)/t16-,17-,18-,20-,22?/m0/s1
InChIKeyVINDACCOLFBNRO-BVTNYVNESA-N
MW441.53 g/mol
LogP1.16
Rot. Bonds8

About (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166964402) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID166964402
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)CCc1cccc(O)c1
InChIInChI=1S/C24H31N3O5/c28-14-18(12-16-9-10-25-23(16)31)26-24(32)22-20-6-2-4-17(20)13-27(22)21(30)8-7-15-3-1-5-19(29)11-15/h1,3,5,11,14,16-18,20,22,29H,2,4,6-10,12-13H2,(H,25,31)(H,26,32)/t16-,17-,18-,20-,22?/m0/s1
InChIKeyVINDACCOLFBNRO-BVTNYVNESA-N
XLogP1.16
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(3aS,6aR)-2-[3-(3-fluorophenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 165368926
(3R,3aR,6aR)-2-[3-(3-fluorophenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 155803081
(3S,3aS,6aR)-2-[3-(3,5-difluorophenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 155804440
(3aR,6aR)-2-[2-(4-chloro-2-methylphenoxy)acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163407623
(3aS,6aR)-2-[2-(2,4-dichlorophenoxy)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166964338
(3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166964294
(3aR,6aR)-2-[2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163407675
N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 175890945
(3S,3aS,6aR)-2-[(2S)-2-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167338815
(3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695924
2-(4-benzoyl-1H-pyrrole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166937076
(3S,3aS,6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167338868

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166964402) is (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)CCc1cccc(O)c1.
What is the InChIKey of (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is VINDACCOLFBNRO-BVTNYVNESA-N. The full InChI is InChI=1S/C24H31N3O5/c28-14-18(12-16-9-10-25-23(16)31)26-24(32)22-20-6-2-4-17(20)13-27(22)21(30)8-7-15-3-1-5-19(29)11-15/h1,3,5,11,14,16-18,20,22,29H,2,4,6-10,12-13H2,(H,25,31)(H,26,32)/t16-,17-,18-,20-,22?/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-(3-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166964402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).