benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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

C42H65N7O9S — CID 58821343

About benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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 58821343) has the molecular formula C42H65N7O9S and a molecular weight of 844.09 g/mol. Its IUPAC name is benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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: 58821343
• Molecular Formula: C42H65N7O9S
• Molecular Weight: 844.09 g/mol
• Exact Mass: 843.46
• IUPAC Name: benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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: C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C(=O)OCc1ccccc1)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C42H65N7O9S/c1-12-21-43-36(52)33(50)29(22-26-19-16-20-26)44-35(51)32-31-28(42(31,8)9)23-49(32)37(53)34(41(5,6)7)46-38(54)45-30(40(2,3)4)24-47(10)59(56,57)48(11)39(55)58-25-27-17-14-13-15-18-27/h12-15,17-18,26,28-32,34H,1,16,19-25H2,2-11H3,(H,43,52)(H,44,51)(H2,45,46,54)/t28-,29?,30+,31-,32-,34+/m0/s1
• InChIKey: FFDHRXQWGSEILB-QXFPURDVSA-N
• XLogP: 3.59
• TPSA: 203.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	844.09
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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 58821343) is benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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 C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C(=O)OCc1ccccc1)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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 FFDHRXQWGSEILB-QXFPURDVSA-N. The full InChI is InChI=1S/C42H65N7O9S/c1-12-21-43-36(52)33(50)29(22-26-19-16-20-26)44-35(51)32-31-28(42(31,8)9)23-49(32)37(53)34(41(5,6)7)46-38(54)45-30(40(2,3)4)24-47(10)59(56,57)48(11)39(55)58-25-27-17-14-13-15-18-27/h12-15,17-18,26,28-32,34H,1,16,19-25H2,2-11H3,(H,43,52)(H,44,51)(H2,45,46,54)/t28-,29?,30+,31-,32-,34+/m0/s1.

What are the key properties of benzyl N-[[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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 844.09 g/mol, XLogP of 3.59, 17 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-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-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 58821343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).