tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate

C31H48N4O6 — CID 58908421

About tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate

tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate (PubChem CID 58908421) has the molecular formula C31H48N4O6 and a molecular weight of 572.75 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate
• PubChem CID: 58908421
• Molecular Formula: C31H48N4O6
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.36
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCC2(CC1)CC2
• InChI: InChI=1S/C31H48N4O6/c1-29(2,3)41-28(40)34-22(18-9-11-31(12-10-18)13-14-31)27(39)35-16-19-21(30(19,4)5)23(35)26(38)33-20(24(36)25(32)37)15-17-7-6-8-17/h17-23H,6-16H2,1-5H3,(H2,32,37)(H,33,38)(H,34,40)/t19?,20?,21?,22-,23-/m0/s1
• InChIKey: WGHVKDDIXJCSNI-WBLOSPSNSA-N
• XLogP: 3.06
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate (CID 58908421) is tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCC2(CC1)CC2.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate?

The InChIKey is WGHVKDDIXJCSNI-WBLOSPSNSA-N. The full InChI is InChI=1S/C31H48N4O6/c1-29(2,3)41-28(40)34-22(18-9-11-31(12-10-18)13-14-31)27(39)35-16-19-21(30(19,4)5)23(35)26(38)33-20(24(36)25(32)37)15-17-7-6-8-17/h17-23H,6-16H2,1-5H3,(H2,32,37)(H,33,38)(H,34,40)/t19?,20?,21?,22-,23-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate has a molecular weight of 572.75 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate is sourced from PubChem (CID 58908421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).