(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

C24H29FN4O6 — CID 167338868

IUPAC(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
SMILESO=C(Nc1ccccc1F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
InChIInChI=1S/C24H29FN4O6/c25-16-6-1-2-7-17(16)27-23(34)24(35)29-11-14-4-3-5-15(14)20(29)22(33)28-18(19(31)12-30)10-13-8-9-26-21(13)32/h1-2,6-7,13-15,18,20,30H,3-5,8-12H2,(H,26,32)(H,27,34)(H,28,33)/t13-,14-,15-,18-,20-/m0/s1
InChIKeyFEPYTDPOYPBFMC-DUUCEYBISA-N
MW488.52 g/mol
LogP-0.04
Rot. Bonds7

About (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

(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 (PubChem CID 167338868) has the molecular formula C24H29FN4O6 and a molecular weight of 488.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167338868
Molecular FormulaC24H29FN4O6
Molecular Weight488.52 g/mol
Exact Mass488.21
IUPAC Name(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
SMILESO=C(Nc1ccccc1F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
InChIInChI=1S/C24H29FN4O6/c25-16-6-1-2-7-17(16)27-23(34)24(35)29-11-14-4-3-5-15(14)20(29)22(33)28-18(19(31)12-30)10-13-8-9-26-21(13)32/h1-2,6-7,13-15,18,20,30H,3-5,8-12H2,(H,26,32)(H,27,34)(H,28,33)/t13-,14-,15-,18-,20-/m0/s1
InChIKeyFEPYTDPOYPBFMC-DUUCEYBISA-N
XLogP-0.04
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 175537510
(3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 175537467
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
2-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166169834
2-[4-(1,1-difluoroethyl)-1H-indole-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 166936283
(6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 167338931
2-(4,7-dichloro-5-fluoro-1H-indole-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 166936477
(3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166170395
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(trifluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695274
(3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carbonyl)-N-[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 166936543
(3S,3aS,6aR)-2-[2-(2,2-difluoroethylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166170736
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695462

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccccc1F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO.
What is the InChIKey of (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?
The InChIKey is FEPYTDPOYPBFMC-DUUCEYBISA-N. The full InChI is InChI=1S/C24H29FN4O6/c25-16-6-1-2-7-17(16)27-23(34)24(35)29-11-14-4-3-5-15(14)20(29)22(33)28-18(19(31)12-30)10-13-8-9-26-21(13)32/h1-2,6-7,13-15,18,20,30H,3-5,8-12H2,(H,26,32)(H,27,34)(H,28,33)/t13-,14-,15-,18-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.52 g/mol, XLogP of -0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167338868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).