3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide

C22H29F6N3O6 — CID 167333895

About 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide

3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 167333895) has the molecular formula C22H29F6N3O6 and a molecular weight of 545.48 g/mol. Its IUPAC name is 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 167333895
• Molecular Formula: C22H29F6N3O6
• Molecular Weight: 545.48 g/mol
• Exact Mass: 545.20
• IUPAC Name: 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• SMILES: CC(C)C[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C1OC2(C(N)=O)CC1(C(F)(F)F)C2
• InChI: InChI=1S/C22H29F6N3O6/c1-10(2)5-12(15-19(21(23,24)25)8-20(9-19,37-15)18(29)35)17(34)31-13(6-11-3-4-30-16(11)33)14(32)7-36-22(26,27)28/h10-13,15H,3-9H2,1-2H3,(H2,29,35)(H,30,33)(H,31,34)/t11-,12-,13-,15?,19?,20?/m0/s1
• InChIKey: LDAHTMSSDHYBPP-OFFQFDRXSA-N
• XLogP: 1.73
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide (CID 167333895) is 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide is CC(C)C[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C1OC2(C(N)=O)CC1(C(F)(F)F)C2.

What is the InChIKey of 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is LDAHTMSSDHYBPP-OFFQFDRXSA-N. The full InChI is InChI=1S/C22H29F6N3O6/c1-10(2)5-12(15-19(21(23,24)25)8-20(9-19,37-15)18(29)35)17(34)31-13(6-11-3-4-30-16(11)33)14(32)7-36-22(26,27)28/h10-13,15H,3-9H2,1-2H3,(H2,29,35)(H,30,33)(H,31,34)/t11-,12-,13-,15?,19?,20?/m0/s1.

What are the key properties of 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 545.48 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 167333895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).