(3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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

C23H31F3N4O6 — CID 166170452

IUPAC(3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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
SMILESCC1(NC(=O)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@H](C[C@@H]2CCNC2=O)C(=O)COC(F)(F)F)CC1
InChIInChI=1S/C23H31F3N4O6/c1-22(6-7-22)29-20(34)21(35)30-10-13-3-2-4-14(13)17(30)19(33)28-15(9-12-5-8-27-18(12)32)16(31)11-36-23(24,25)26/h12-15,17H,2-11H2,1H3,(H,27,32)(H,28,33)(H,29,34)/t12-,13-,14-,15+,17-/m0/s1
InChIKeyIGIUILIWMCHOSA-JGFGOLAASA-N
MW516.52 g/mol
LogP0.40
Rot. Bonds8

About (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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

(3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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 (PubChem CID 166170452) has the molecular formula C23H31F3N4O6 and a molecular weight of 516.52 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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
PubChem CID166170452
Molecular FormulaC23H31F3N4O6
Molecular Weight516.52 g/mol
Exact Mass516.22
IUPAC Name(3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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
SMILESCC1(NC(=O)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@H](C[C@@H]2CCNC2=O)C(=O)COC(F)(F)F)CC1
InChIInChI=1S/C23H31F3N4O6/c1-22(6-7-22)29-20(34)21(35)30-10-13-3-2-4-14(13)17(30)19(33)28-15(9-12-5-8-27-18(12)32)16(31)11-36-23(24,25)26/h12-15,17H,2-11H2,1H3,(H,27,32)(H,28,33)(H,29,34)/t12-,13-,14-,15+,17-/m0/s1
InChIKeyIGIUILIWMCHOSA-JGFGOLAASA-N
XLogP0.40
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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 with MolForge

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Related Compounds

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
(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)-2-(2-methyloxolane-2-carbonyl)-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 175537553
2-(2-methyloxolane-2-carbonyl)-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 175537551
(1S,2S,5R)-3-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 166169882
(3S,3aS,6aR)-2-(2-amino-5-fluoro-5-methyl-4-oxohex-2-enoyl)-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 174036364
2-[(2R)-2-hydroxy-4-methylpentanoyl]-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 175537496
2-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-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 175537376
(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
(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)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-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 166170468

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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?
The IUPAC name of (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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 166170452) is (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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.
What is the SMILES notation for (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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?
The canonical SMILES for (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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 is CC1(NC(=O)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@H](C[C@@H]2CCNC2=O)C(=O)COC(F)(F)F)CC1.
What is the InChIKey of (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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?
The InChIKey is IGIUILIWMCHOSA-JGFGOLAASA-N. The full InChI is InChI=1S/C23H31F3N4O6/c1-22(6-7-22)29-20(34)21(35)30-10-13-3-2-4-14(13)17(30)19(33)28-15(9-12-5-8-27-18(12)32)16(31)11-36-23(24,25)26/h12-15,17H,2-11H2,1H3,(H,27,32)(H,28,33)(H,29,34)/t12-,13-,14-,15+,17-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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?
(3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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 has a molecular weight of 516.52 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-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 is sourced from PubChem (CID 166170452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).