(2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H36F5N5O4S — CID 170036923

About (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170036923) has the molecular formula C29H36F5N5O4S and a molecular weight of 645.70 g/mol. Its IUPAC name is (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170036923
• Molecular Formula: C29H36F5N5O4S
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.24
• IUPAC Name: (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)C(/C=N/C(=O)c1ccc(S(F)(F)(F)(F)F)cc1)C(=O)N1C[C@H]2C([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
• InChI: InChI=1S/C29H36F5N5O4S/c1-28(2,3)20(14-37-24(40)16-6-8-19(9-7-16)44(30,31,32,33)34)27(43)39-15-21-22(29(21,4)5)23(39)26(42)38-18(13-35)12-17-10-11-36-25(17)41/h6-9,14,17-18,20-23H,10-12,15H2,1-5H3,(H,36,41)(H,38,42)/b37-14+/t17-,18-,20?,21-,22?,23-/m0/s1
• InChIKey: FFKXKSAOXJTNJS-RFDRMACOSA-N
• XLogP: 5.23
• TPSA: 131.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170036923) is (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)C(/C=N/C(=O)c1ccc(S(F)(F)(F)(F)F)cc1)C(=O)N1C[C@H]2C([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C.

What is the InChIKey of (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is FFKXKSAOXJTNJS-RFDRMACOSA-N. The full InChI is InChI=1S/C29H36F5N5O4S/c1-28(2,3)20(14-37-24(40)16-6-8-19(9-7-16)44(30,31,32,33)34)27(43)39-15-21-22(29(21,4)5)23(39)26(42)38-18(13-35)12-17-10-11-36-25(17)41/h6-9,14,17-18,20-23H,10-12,15H2,1-5H3,(H,36,41)(H,38,42)/b37-14+/t17-,18-,20?,21-,22?,23-/m0/s1.

What are the key properties of (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 645.70 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[3,3-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)benzoyl]iminomethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170036923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).