[2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid

C29H54BN5O7S — CID 74400644

About [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid

[2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid (PubChem CID 74400644) has the molecular formula C29H54BN5O7S and a molecular weight of 627.66 g/mol. Its IUPAC name is [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid.

Molecular Properties

• Compound Name: [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid
• PubChem CID: 74400644
• Molecular Formula: C29H54BN5O7S
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.38
• IUPAC Name: [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid
• SMILES: CN(CC(NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)
• InChIKey: KGZWDDBJGGJYLY-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 168.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid?

The IUPAC name of [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid (CID 74400644) is [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid.

What is the SMILES notation for [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid?

The canonical SMILES for [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid is CN(CC(NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O.

What is the InChIKey of [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid?

The InChIKey is KGZWDDBJGGJYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38).

What are the key properties of [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid?

[2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid has a molecular weight of 627.66 g/mol, XLogP of 1.18, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclobutyl-1-[[3-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid is sourced from PubChem (CID 74400644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).