tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

C31H42N4O6 — CID 21017235

About tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (PubChem CID 21017235) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• PubChem CID: 21017235
• Molecular Formula: C31H42N4O6
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.31
• IUPAC Name: tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C31H42N4O6/c1-30(2,3)41-29(40)34-23(19-13-17-8-6-7-9-18(17)14-19)28(39)35-15-20-22(31(20,4)5)24(35)27(38)33-21(12-16-10-11-16)25(36)26(32)37/h6-9,16,19-24H,10-15H2,1-5H3,(H2,32,37)(H,33,38)(H,34,40)
• InChIKey: IYLFCYFVRLIDTA-UHFFFAOYSA-N
• XLogP: 2.12
• 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	566.70
LogP ≤ 5	2.12
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-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (CID 21017235) is tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1.

What is the InChIKey of tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The InChIKey is IYLFCYFVRLIDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-30(2,3)41-29(40)34-23(19-13-17-8-6-7-9-18(17)14-19)28(39)35-15-20-22(31(20,4)5)24(35)27(38)33-21(12-16-10-11-16)25(36)26(32)37/h6-9,16,19-24H,10-15H2,1-5H3,(H2,32,37)(H,33,38)(H,34,40).

What are the key properties of tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate has a molecular weight of 566.70 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 21017235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).