(1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H28F4N4O7S2 — CID 168853077

About (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 168853077) has the molecular formula C23H28F4N4O7S2 and a molecular weight of 612.62 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 168853077
• Molecular Formula: C23H28F4N4O7S2
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.13
• IUPAC Name: (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(F)(F)F)N(S(=O)S(=O)(=O)Nc3ccccc3F)C[C@@H]21
• InChI: InChI=1S/C23H28F4N4O7S2/c1-22(2)13-10-31(39(35)40(36,37)30-15-6-4-3-5-14(15)24)19(18(13)22)21(34)29-16(9-12-7-8-28-20(12)33)17(32)11-38-23(25,26)27/h3-6,12-13,16,18-19,30H,7-11H2,1-2H3,(H,28,33)(H,29,34)/t12-,13-,16-,18-,19-,39?/m0/s1
• InChIKey: DGEWVQZKGRRLJT-INPKEMOPSA-N
• XLogP: 1.22
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 168853077) is (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(F)(F)F)N(S(=O)S(=O)(=O)Nc3ccccc3F)C[C@@H]21.

What is the InChIKey of (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is DGEWVQZKGRRLJT-INPKEMOPSA-N. The full InChI is InChI=1S/C23H28F4N4O7S2/c1-22(2)13-10-31(39(35)40(36,37)30-15-6-4-3-5-14(15)24)19(18(13)22)21(34)29-16(9-12-7-8-28-20(12)33)17(32)11-38-23(25,26)27/h3-6,12-13,16,18-19,30H,7-11H2,1-2H3,(H,28,33)(H,29,34)/t12-,13-,16-,18-,19-,39?/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 612.62 g/mol, XLogP of 1.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 168853077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).