(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H51N5O6S — CID 58771790

About (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58771790) has the molecular formula C35H51N5O6S and a molecular weight of 669.89 g/mol. Its IUPAC name is (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58771790
• Molecular Formula: C35H51N5O6S
• Molecular Weight: 669.89 g/mol
• Exact Mass: 669.36
• IUPAC Name: (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)C(NC(=O)N[C@H](CC1CC1)C(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H51N5O6S/c1-9-22-18-35(22,31(43)39-47(45,46)23-13-11-10-12-14-23)38-29(41)27-26-24(34(26,7)8)19-40(27)30(42)28(33(4,5)6)37-32(44)36-25(20(2)3)17-21-15-16-21/h9-14,20-22,24-28H,1,15-19H2,2-8H3,(H,38,41)(H,39,43)(H2,36,37,44)/t22?,24?,25-,26+,27+,28?,35-/m1/s1
• InChIKey: JUDDGICWQPYWRK-NEFVYXEWSA-N
• XLogP: 3.57
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.89
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58771790) is (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CC1C[C@]1(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)C(NC(=O)N[C@H](CC1CC1)C(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is JUDDGICWQPYWRK-NEFVYXEWSA-N. The full InChI is InChI=1S/C35H51N5O6S/c1-9-22-18-35(22,31(43)39-47(45,46)23-13-11-10-12-14-23)38-29(41)27-26-24(34(26,7)8)19-40(27)30(42)28(33(4,5)6)37-32(44)36-25(20(2)3)17-21-15-16-21/h9-14,20-22,24-28H,1,15-19H2,2-8H3,(H,38,41)(H,39,43)(H2,36,37,44)/t22?,24?,25-,26+,27+,28?,35-/m1/s1.

What are the key properties of (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 669.89 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58771790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).