(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H54N6O8S2 — CID 58771798

About (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58771798) has the molecular formula C35H54N6O8S2 and a molecular weight of 750.98 g/mol. Its IUPAC name is (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58771798
• Molecular Formula: C35H54N6O8S2
• Molecular Weight: 750.98 g/mol
• Exact Mass: 750.34
• IUPAC Name: (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H54N6O8S2/c1-12-21-18-35(21,30(44)39-51(48,49)22-16-14-13-15-17-22)38-28(42)26-25-23(34(25,8)9)19-41(26)29(43)27(33(5,6)7)37-31(45)36-24(32(2,3)4)20-40(10)50(11,46)47/h12-17,21,23-27H,1,18-20H2,2-11H3,(H,38,42)(H,39,44)(H2,36,37,45)/t21?,23?,24-,25+,26+,27?,35-/m1/s1
• InChIKey: DSLUTSGVFCWACV-CQZKRMMZSA-N
• XLogP: 2.06
• TPSA: 191.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.98
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58771798) is (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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](CN(C)S(C)(=O)=O)C(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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is DSLUTSGVFCWACV-CQZKRMMZSA-N. The full InChI is InChI=1S/C35H54N6O8S2/c1-12-21-18-35(21,30(44)39-51(48,49)22-16-14-13-15-17-22)38-28(42)26-25-23(34(25,8)9)19-41(26)29(43)27(33(5,6)7)37-31(45)36-24(32(2,3)4)20-40(10)50(11,46)47/h12-17,21,23-27H,1,18-20H2,2-11H3,(H,38,42)(H,39,44)(H2,36,37,45)/t21?,23?,24-,25+,26+,27?,35-/m1/s1.

What are the key properties of (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 750.98 g/mol, XLogP of 2.06, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58771798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).