(3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C24H29N3O4 — CID 155803078

IUPAC(3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@H]2CN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H29N3O4/c28-15-19(13-17-11-12-25-23(17)30)26-24(31)22-20-8-4-7-18(20)14-27(22)21(29)10-9-16-5-2-1-3-6-16/h1-3,5-6,9-10,15,17-20,22H,4,7-8,11-14H2,(H,25,30)(H,26,31)/b10-9+/t17-,18-,19-,20+,22+/m0/s1
InChIKeyPPIGFETZIJRNNZ-ZWFCGKQCSA-N
MW423.51 g/mol
LogP1.54
Rot. Bonds7

About (3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 155803078) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID155803078
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@H]2CN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H29N3O4/c28-15-19(13-17-11-12-25-23(17)30)26-24(31)22-20-8-4-7-18(20)14-27(22)21(29)10-9-16-5-2-1-3-6-16/h1-3,5-6,9-10,15,17-20,22H,4,7-8,11-14H2,(H,25,30)(H,26,31)/b10-9+/t17-,18-,19-,20+,22+/m0/s1
InChIKeyPPIGFETZIJRNNZ-ZWFCGKQCSA-N
XLogP1.54
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

(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
(3R,3aR,6aR)-2-[3-(3,4-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 155803082
(3R,3aR,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 155803083
cinnamoyl(E)-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 146672919
cinnamoyl(E)-Nle-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 157049310
acs.jmedchem.1c00409_ST.102
CID 162533642
acs.jmedchem.1c00409_ST.103
CID 162533643
acs.jmedchem.1c00409_ST.104
CID 162533644
(3R,3aR,6aR)-2-[(E)-3-[4-(methylamino)phenyl]prop-2-enoyl]-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 155803080
Pyroglutamyl-phenylalanyl-prolinamide
CID 161839
cinnamoyl(E)-Pra-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 157049313
acs.jmedchem.1c00409_ST.99
CID 162533639

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 155803078) is (3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-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)[C@H]1[C@@H]2CCC[C@H]2CN1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is PPIGFETZIJRNNZ-ZWFCGKQCSA-N. The full InChI is InChI=1S/C24H29N3O4/c28-15-19(13-17-11-12-25-23(17)30)26-24(31)22-20-8-4-7-18(20)14-27(22)21(29)10-9-16-5-2-1-3-6-16/h1-3,5-6,9-10,15,17-20,22H,4,7-8,11-14H2,(H,25,30)(H,26,31)/b10-9+/t17-,18-,19-,20+,22+/m0/s1.
What are the key properties of (3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(E)-3-phenylprop-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 155803078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).