benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate

C37H57N7O9S — CID 71211317

About benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate

benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate (PubChem CID 71211317) has the molecular formula C37H57N7O9S and a molecular weight of 775.97 g/mol. Its IUPAC name is benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate
• PubChem CID: 71211317
• Molecular Formula: C37H57N7O9S
• Molecular Weight: 775.97 g/mol
• Exact Mass: 775.39
• IUPAC Name: benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate
• SMILES: CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C)C(C)(C)C)S(=O)(=O)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H57N7O9S/c1-35(2,3)24(19-42(9)54(51,52)43(10)34(50)53-20-21-14-12-11-13-15-21)39-33(49)41-29(36(4,5)6)32(48)44-18-23-25(37(23,7)8)27(44)31(47)40-26(22-16-17-22)28(45)30(38)46/h11-15,22-27,29H,16-20H2,1-10H3,(H2,38,46)(H,40,47)(H2,39,41,49)/t23-,24+,25-,26?,27-,29+/m0/s1
• InChIKey: GQONMAJCVURGEV-AQHJTIGTSA-N
• XLogP: 1.99
• TPSA: 217.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.97
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate (CID 71211317) is benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C)C(C)(C)C)S(=O)(=O)N(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?

The InChIKey is GQONMAJCVURGEV-AQHJTIGTSA-N. The full InChI is InChI=1S/C37H57N7O9S/c1-35(2,3)24(19-42(9)54(51,52)43(10)34(50)53-20-21-14-12-11-13-15-21)39-33(49)41-29(36(4,5)6)32(48)44-18-23-25(37(23,7)8)27(44)31(47)40-26(22-16-17-22)28(45)30(38)46/h11-15,22-27,29H,16-20H2,1-10H3,(H2,38,46)(H,40,47)(H2,39,41,49)/t23-,24+,25-,26?,27-,29+/m0/s1.

What are the key properties of benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate?

benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate has a molecular weight of 775.97 g/mol, XLogP of 1.99, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate is sourced from PubChem (CID 71211317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).