N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H55N5O7S — CID 70318438

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70318438) has the molecular formula C36H55N5O7S and a molecular weight of 701.93 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70318438
• Molecular Formula: C36H55N5O7S
• Molecular Weight: 701.93 g/mol
• Exact Mass: 701.38
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N[C@H](C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C36H55N5O7S/c1-34(2,3)25(20-49(47,48)19-22-13-10-9-11-14-22)39-33(46)40-29(35(4,5)6)32(45)41-18-23-26(36(23,7)8)27(41)31(44)38-24(28(42)30(37)43)17-21-15-12-16-21/h9-11,13-14,21,23-27,29H,12,15-20H2,1-8H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t23?,24?,25?,26?,27?,29-/m1/s1
• InChIKey: JQYARBSRJNJCJP-UUQMGHGJSA-N
• XLogP: 2.94
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.93
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70318438) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N[C@H](C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is JQYARBSRJNJCJP-UUQMGHGJSA-N. The full InChI is InChI=1S/C36H55N5O7S/c1-34(2,3)25(20-49(47,48)19-22-13-10-9-11-14-22)39-33(46)40-29(35(4,5)6)32(45)41-18-23-26(36(23,7)8)27(41)31(44)38-24(28(42)30(37)43)17-21-15-12-16-21/h9-11,13-14,21,23-27,29H,12,15-20H2,1-8H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t23?,24?,25?,26?,27?,29-/m1/s1.

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 701.93 g/mol, XLogP of 2.94, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylsulfonyl-3,3-dimethylbutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).