(2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H37F6N5O5 — CID 167481181

About (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481181) has the molecular formula C27H37F6N5O5 and a molecular weight of 625.61 g/mol. Its IUPAC name is (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167481181
• Molecular Formula: C27H37F6N5O5
• Molecular Weight: 625.61 g/mol
• Exact Mass: 625.27
• IUPAC Name: (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C[C@@H](OC(C)(C)C(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2C([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O)C2(C)C
• InChI: InChI=1S/C27H37F6N5O5/c1-12(43-25(6,7)27(31,32)33)17(36-22(42)26(28,29)30)21(41)38-11-15-16(24(15,4)5)18(38)20(40)35-14(10-34)8-13-9-23(2,3)37-19(13)39/h12-18H,8-9,11H2,1-7H3,(H,35,40)(H,36,42)(H,37,39)/t12-,13-,14+,15+,16?,17+,18+/m1/s1
• InChIKey: SSVYKFYORXZGCC-YWOVNLIRSA-N
• XLogP: 2.58
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.61
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481181) is (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC(C)(C)C(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2C([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O)C2(C)C.

What is the InChIKey of (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is SSVYKFYORXZGCC-YWOVNLIRSA-N. The full InChI is InChI=1S/C27H37F6N5O5/c1-12(43-25(6,7)27(31,32)33)17(36-22(42)26(28,29)30)21(41)38-11-15-16(24(15,4)5)18(38)20(40)35-14(10-34)8-13-9-23(2,3)37-19(13)39/h12-18H,8-9,11H2,1-7H3,(H,35,40)(H,36,42)(H,37,39)/t12-,13-,14+,15+,16?,17+,18+/m1/s1.

What are the key properties of (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 625.61 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).