(3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate

C25H32F6N5O5- — CID 167481605

About (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate

(3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate (PubChem CID 167481605) has the molecular formula C25H32F6N5O5- and a molecular weight of 596.55 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate.

Molecular Properties

• Compound Name: (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate
• PubChem CID: 167481605
• Molecular Formula: C25H32F6N5O5-
• Molecular Weight: 596.55 g/mol
• Exact Mass: 596.23
• IUPAC Name: (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate
• SMILES: C[C@@H](OCC(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)N=C1[O-])C2(C)C
• InChI: InChI=1S/C25H33F6N5O5/c1-11(41-10-24(26,27)28)16(34-21(40)25(29,30)31)20(39)36-9-14-15(23(14,4)5)17(36)19(38)33-13(8-32)6-12-7-22(2,3)35-18(12)37/h11-17H,6-7,9-10H2,1-5H3,(H,33,38)(H,34,40)(H,35,37)/p-1/t11-,12-,13+,14+,15+,16+,17+/m1/s1
• InChIKey: MQXOZSKMKMKJNR-LMIPTEJISA-M
• XLogP: 1.44
• TPSA: 146.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.55
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate?

The IUPAC name of (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate (CID 167481605) is (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate.

What is the SMILES notation for (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate?

The canonical SMILES for (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate is C[C@@H](OCC(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)N=C1[O-])C2(C)C.

What is the InChIKey of (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate?

The InChIKey is MQXOZSKMKMKJNR-LMIPTEJISA-M. The full InChI is InChI=1S/C25H33F6N5O5/c1-11(41-10-24(26,27)28)16(34-21(40)25(29,30)31)20(39)36-9-14-15(23(14,4)5)17(36)19(38)33-13(8-32)6-12-7-22(2,3)35-18(12)37/h11-17H,6-7,9-10H2,1-5H3,(H,33,38)(H,34,40)(H,35,37)/p-1/t11-,12-,13+,14+,15+,16+,17+/m1/s1.

What are the key properties of (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate?

(3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate has a molecular weight of 596.55 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2S)-2-cyano-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]-5,5-dimethyl-3,4-dihydropyrrol-2-olate is sourced from PubChem (CID 167481605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).