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

C28H42N4O7 — CID 21017710

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

oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 21017710) has the molecular formula C28H42N4O7 and a molecular weight of 546.67 g/mol. Its IUPAC name is oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-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: oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 21017710
• Molecular Formula: C28H42N4O7
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.31
• IUPAC Name: oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-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(NC(=O)OC3CCOC3)C3CCCCC3)C(C(=O)NC(CC3CC3)C(=O)C(N)=O)C21
• InChI: InChI=1S/C28H42N4O7/c1-28(2)18-13-32(22(20(18)28)25(35)30-19(12-15-8-9-15)23(33)24(29)34)26(36)21(16-6-4-3-5-7-16)31-27(37)39-17-10-11-38-14-17/h15-22H,3-14H2,1-2H3,(H2,29,34)(H,30,35)(H,31,37)
• InChIKey: RFFXGPXIRXWCAA-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
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 oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-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 oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 21017710) is oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-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 oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-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 oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-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(NC(=O)OC3CCOC3)C3CCCCC3)C(C(=O)NC(CC3CC3)C(=O)C(N)=O)C21.

What is the InChIKey of oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-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 RFFXGPXIRXWCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O7/c1-28(2)18-13-32(22(20(18)28)25(35)30-19(12-15-8-9-15)23(33)24(29)34)26(36)21(16-6-4-3-5-7-16)31-27(37)39-17-10-11-38-14-17/h15-22H,3-14H2,1-2H3,(H2,29,34)(H,30,35)(H,31,37).

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

oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-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 546.67 g/mol, XLogP of 1.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl N-[2-[2-[(4-amino-1-cyclopropyl-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 21017710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).