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

C34H52N6O8S2 — CID 58766440

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

(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58766440) has the molecular formula C34H52N6O8S2 and a molecular weight of 736.96 g/mol. Its IUPAC name is (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58766440
• Molecular Formula: C34H52N6O8S2
• Molecular Weight: 736.96 g/mol
• Exact Mass: 736.33
• IUPAC Name: (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-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@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H52N6O8S2/c1-11-21-17-34(21,30(43)38-50(47,48)22-15-13-12-14-16-22)37-28(41)26-25-23(33(25,7)8)18-40(26)29(42)27(32(4,5)6)36-31(44)35-24(20(2)3)19-39(9)49(10,45)46/h11-16,20-21,23-27H,1,17-19H2,2-10H3,(H,37,41)(H,38,43)(H2,35,36,44)/t21?,23?,24-,25+,26+,27-,34-/m1/s1
• InChIKey: BPAGWIOZFKRIEY-ITLIBMMJSA-N
• XLogP: 1.67
• TPSA: 191.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	1.67
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-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58766440) is (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-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@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)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-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is BPAGWIOZFKRIEY-ITLIBMMJSA-N. The full InChI is InChI=1S/C34H52N6O8S2/c1-11-21-17-34(21,30(43)38-50(47,48)22-15-13-12-14-16-22)37-28(41)26-25-23(33(25,7)8)18-40(26)29(42)27(32(4,5)6)36-31(44)35-24(20(2)3)19-39(9)49(10,45)46/h11-16,20-21,23-27H,1,17-19H2,2-10H3,(H,37,41)(H,38,43)(H2,35,36,44)/t21?,23?,24-,25+,26+,27-,34-/m1/s1.

What are the key properties of (1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 736.96 g/mol, XLogP of 1.67, 13 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-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58766440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).