benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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

C38H59N7O9S — CID 58826090

About benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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 58826090) has the molecular formula C38H59N7O9S and a molecular weight of 790.00 g/mol. Its IUPAC name is benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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: 58826090
• Molecular Formula: C38H59N7O9S
• Molecular Weight: 790.00 g/mol
• Exact Mass: 789.41
• IUPAC Name: benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)(C)C)S(=O)(=O)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H59N7O9S/c1-36(2,3)26(20-43(9)55(52,53)44(10)35(51)54-21-23-14-12-11-13-15-23)41-34(50)42-30(37(4,5)6)33(49)45-19-24-27(38(24,7)8)28(45)32(48)40-25(18-22-16-17-22)29(46)31(39)47/h11-15,22,24-28,30H,16-21H2,1-10H3,(H2,39,47)(H,40,48)(H2,41,42,50)/t24-,25+,26+,27-,28-,30+/m0/s1
• InChIKey: NMSTUJPJFYQGMA-PBJMIDFMSA-N
• XLogP: 2.38
• TPSA: 217.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.00
LogP ≤ 5	2.38
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-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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 58826090) is benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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)N[C@H](CC1CC1)C(=O)C(N)=O)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-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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 NMSTUJPJFYQGMA-PBJMIDFMSA-N. The full InChI is InChI=1S/C38H59N7O9S/c1-36(2,3)26(20-43(9)55(52,53)44(10)35(51)54-21-23-14-12-11-13-15-23)41-34(50)42-30(37(4,5)6)33(49)45-19-24-27(38(24,7)8)28(45)32(48)40-25(18-22-16-17-22)29(46)31(39)47/h11-15,22,24-28,30H,16-21H2,1-10H3,(H2,39,47)(H,40,48)(H2,41,42,50)/t24-,25+,26+,27-,28-,30+/m0/s1.

What are the key properties of benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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 790.00 g/mol, XLogP of 2.38, 15 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-[[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]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 58826090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).