(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

C25H32N4O4 — CID 155803080

IUPAC(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
SMILESCNc1ccc(/C=C/C(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIInChI=1S/C25H32N4O4/c1-26-19-8-5-16(6-9-19)7-10-22(31)29-14-18-3-2-4-21(18)23(29)25(33)28-20(15-30)13-17-11-12-27-24(17)32/h5-10,15,17-18,20-21,23,26H,2-4,11-14H2,1H3,(H,27,32)(H,28,33)/b10-7+/t17-,18-,20-,21+,23+/m0/s1
InChIKeyBWMFPBJOOWNMDC-DLSZSEFPSA-N
MW452.56 g/mol
LogP1.58
Rot. Bonds8

About (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

(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 (PubChem CID 155803080) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155803080
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(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
SMILESCNc1ccc(/C=C/C(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIInChI=1S/C25H32N4O4/c1-26-19-8-5-16(6-9-19)7-10-22(31)29-14-18-3-2-4-21(18)23(29)25(33)28-20(15-30)13-17-11-12-27-24(17)32/h5-10,15,17-18,20-21,23,26H,2-4,11-14H2,1H3,(H,27,32)(H,28,33)/b10-7+/t17-,18-,20-,21+,23+/m0/s1
InChIKeyBWMFPBJOOWNMDC-DLSZSEFPSA-N
XLogP1.58
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

Nalpha-{(2e)-3-[4-(Dimethylamino)phenyl]prop-2-Enoyl}-N-{(2s)-1-Oxo-3-[(3s)-2-Oxopyrrolidin-3-Yl]propan-2-Yl}-L-Phenylalaninamide
CID 44578236
(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
(3R,3aR,6aR)-2-[3-[4-(dimethylamino)phenyl]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 155803084
(3aR,6aS)-N-[(1S)-1-(4-Benzoyl-6-oxo-hexahydro-pyrrolo[3,2-b]pyrrole-1-carbonyl)-3-methyl-butyl]-4-dimethylamino-benzamide
CID 46878211
(2S)-2-[[(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515896
acs.jmedchem.1c00409_ST.99
CID 162533639
acs.jmedchem.1c00409_ST.101
CID 162533641
acs.jmedchem.1c00409_ST.105
CID 162533645
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(4-methylphenyl)acetamide
CID 5134234
4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 15227879
(3S,3aS,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 166964264
cyclo[Leu-Phe-Pro-Val-Orn-Leu-Phe(4-NHAc)-Pro-Val-Orn]
CID 46227163

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNc1ccc(/C=C/C(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1.
What is the InChIKey of (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?
The InChIKey is BWMFPBJOOWNMDC-DLSZSEFPSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-26-19-8-5-16(6-9-19)7-10-22(31)29-14-18-3-2-4-21(18)23(29)25(33)28-20(15-30)13-17-11-12-27-24(17)32/h5-10,15,17-18,20-21,23,26H,2-4,11-14H2,1H3,(H,27,32)(H,28,33)/b10-7+/t17-,18-,20-,21+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.56 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155803080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).