(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

C22H31F3N4O6 — CID 166169882

About (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

(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 (PubChem CID 166169882) has the molecular formula C22H31F3N4O6 and a molecular weight of 504.51 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 166169882
• Molecular Formula: C22H31F3N4O6
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.22
• IUPAC Name: (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
• SMILES: CC(C)(C)NC(=O)C(=O)N1C[C@@H]2CC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
• InChI: InChI=1S/C22H31F3N4O6/c1-21(2,3)28-19(33)20(34)29-9-12-4-5-13(12)16(29)18(32)27-14(8-11-6-7-26-17(11)31)15(30)10-35-22(23,24)25/h11-14,16H,4-10H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t11-,12-,13-,14-,16-/m0/s1
• InChIKey: QWPLLIXHIYZLHV-YGJAXBLXSA-N
• XLogP: 0.25
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	0.25
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)NC(=O)C(=O)N1C[C@@H]2CC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F.

What is the InChIKey of (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?

The InChIKey is QWPLLIXHIYZLHV-YGJAXBLXSA-N. The full InChI is InChI=1S/C22H31F3N4O6/c1-21(2,3)28-19(33)20(34)29-9-12-4-5-13(12)16(29)18(32)27-14(8-11-6-7-26-17(11)31)15(30)10-35-22(23,24)25/h11-14,16H,4-10H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t11-,12-,13-,14-,16-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 504.51 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 166169882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).