N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide

C35H57N5O7S — CID 143106204

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide (PubChem CID 143106204) has the molecular formula C35H57N5O7S and a molecular weight of 691.94 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide
• PubChem CID: 143106204
• Molecular Formula: C35H57N5O7S
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.40
• IUPAC Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C21CCCC1
• InChI: InChI=1S/C35H57N5O7S/c1-32(2,3)27(38-31(45)39-34(14-8-7-9-15-34)20-48(46,47)33(4,5)6)30(44)40-19-22-24(35(22)16-10-11-17-35)25(40)29(43)37-23(18-21-12-13-21)26(41)28(36)42/h21-25,27H,7-20H2,1-6H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t22?,23?,24?,25?,27-/m1/s1
• InChIKey: BWDOKUVHDFKZPJ-GQVMTYFFSA-N
• XLogP: 2.97
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	2.97
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-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide (CID 143106204) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C21CCCC1.

What is the InChIKey of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide?

The InChIKey is BWDOKUVHDFKZPJ-GQVMTYFFSA-N. The full InChI is InChI=1S/C35H57N5O7S/c1-32(2,3)27(38-31(45)39-34(14-8-7-9-15-34)20-48(46,47)33(4,5)6)30(44)40-19-22-24(35(22)16-10-11-17-35)25(40)29(43)37-23(18-21-12-13-21)26(41)28(36)42/h21-25,27H,7-20H2,1-6H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t22?,23?,24?,25?,27-/m1/s1.

What are the key properties of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide?

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide has a molecular weight of 691.94 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide is sourced from PubChem (CID 143106204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).