bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate

C58H94F6N10O11 — CID 165002724

About bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate

bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate (PubChem CID 165002724) has the molecular formula C58H94F6N10O11 and a molecular weight of 1221.44 g/mol. Its IUPAC name is bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate.

Molecular Properties

• Compound Name: bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate
• PubChem CID: 165002724
• Molecular Formula: C58H94F6N10O11
• Molecular Weight: 1221.44 g/mol
• Exact Mass: 1220.70
• IUPAC Name: bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate
• SMILES: C.C.CC(=O)OC(C)C.CC(C)(C)[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]1CCNC1=O)C2(C)C.CC(C)(C)[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]1CCNC1=O)C2(C)C.COC(C)(C)C
• InChI: InChI=1S/2C23H32F3N5O4.C5H10O2.C5H12O.2CH4/c2*1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32;1-4(2)7-5(3)6;1-5(2,3)6-4;;/h2*11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35);4H,1-3H3;1-4H3;2*1H4/t2*11-,12-,13-,14-,15-,16+;;;;/m00..../s1
• InChIKey: IMPAILYBUFZZPV-ZYLBNFNCSA-N
• XLogP: 5.86
• TPSA: 298.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1221.44
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate?

The IUPAC name of bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate (CID 165002724) is bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate.

What is the SMILES notation for bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate?

The canonical SMILES for bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate is C.C.CC(=O)OC(C)C.CC(C)(C)[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]1CCNC1=O)C2(C)C.CC(C)(C)[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]1CCNC1=O)C2(C)C.COC(C)(C)C.

What is the InChIKey of bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate?

The InChIKey is IMPAILYBUFZZPV-ZYLBNFNCSA-N. The full InChI is InChI=1S/2C23H32F3N5O4.C5H10O2.C5H12O.2CH4/c2*1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32;1-4(2)7-5(3)6;1-5(2,3)6-4;;/h2*11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35);4H,1-3H3;1-4H3;2*1H4/t2*11-,12-,13-,14-,15-,16+;;;;/m00..../s1.

What are the key properties of bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate?

bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate has a molecular weight of 1221.44 g/mol, XLogP of 5.86, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);methane;2-methoxy-2-methylpropane;propan-2-yl acetate is sourced from PubChem (CID 165002724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).