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

C23H33F3N4O6 — CID 166169834

About 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

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 (PubChem CID 166169834) has the molecular formula C23H33F3N4O6 and a molecular weight of 518.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166169834
• Molecular Formula: C23H33F3N4O6
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.24
• IUPAC Name: 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
• SMILES: CC(C)(C)NC(=O)C(=O)N1CC2CCCC2C1C(=O)NC(C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
• InChI: InChI=1S/C23H33F3N4O6/c1-22(2,3)29-20(34)21(35)30-10-13-5-4-6-14(13)17(30)19(33)28-15(9-12-7-8-27-18(12)32)16(31)11-36-23(24,25)26/h12-15,17H,4-11H2,1-3H3,(H,27,32)(H,28,33)(H,29,34)/t12-,13?,14?,15?,17?/m0/s1
• InChIKey: VDSXCXQXESCXAK-ORVZXPRGSA-N
• XLogP: 0.64
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)NC(=O)C(=O)N1CC2CCCC2C1C(=O)NC(C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F.

What is the InChIKey of 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?

The InChIKey is VDSXCXQXESCXAK-ORVZXPRGSA-N. The full InChI is InChI=1S/C23H33F3N4O6/c1-22(2,3)29-20(34)21(35)30-10-13-5-4-6-14(13)17(30)19(33)28-15(9-12-7-8-27-18(12)32)16(31)11-36-23(24,25)26/h12-15,17H,4-11H2,1-3H3,(H,27,32)(H,28,33)(H,29,34)/t12-,13?,14?,15?,17?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 518.53 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166169834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).