cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C31H48N4O6 — CID 58751017

About cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58751017) has the molecular formula C31H48N4O6 and a molecular weight of 572.75 g/mol. Its IUPAC name is cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58751017
• Molecular Formula: C31H48N4O6
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.36
• IUPAC Name: cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CC1(C)C2CN(C(=O)[C@@H](NC(=O)OC3CCCCC3)C3CCCCC3)[C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@H]21
• InChI: InChI=1S/C31H48N4O6/c1-31(2)21-17-35(25(23(21)31)28(38)33-22(26(36)27(32)37)16-18-10-9-11-18)29(39)24(19-12-5-3-6-13-19)34-30(40)41-20-14-7-4-8-15-20/h18-25H,3-17H2,1-2H3,(H2,32,37)(H,33,38)(H,34,40)/t21?,22?,23-,24-,25-/m0/s1
• InChIKey: UHDNTOTVIODGKF-CBYFEGAYSA-N
• XLogP: 3.21
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	3.21
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 cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58751017) is cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC1(C)C2CN(C(=O)[C@@H](NC(=O)OC3CCCCC3)C3CCCCC3)[C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@H]21.

What is the InChIKey of cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is UHDNTOTVIODGKF-CBYFEGAYSA-N. The full InChI is InChI=1S/C31H48N4O6/c1-31(2)21-17-35(25(23(21)31)28(38)33-22(26(36)27(32)37)16-18-10-9-11-18)29(39)24(19-12-5-3-6-13-19)34-30(40)41-20-14-7-4-8-15-20/h18-25H,3-17H2,1-2H3,(H2,32,37)(H,33,38)(H,34,40)/t21?,22?,23-,24-,25-/m0/s1.

What are the key properties of cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 572.75 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58751017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).