tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H46N4O6 — CID 21017545

About tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 21017545) has the molecular formula C27H46N4O6 and a molecular weight of 522.69 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 21017545
• Molecular Formula: C27H46N4O6
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.34
• IUPAC Name: tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)N(C)C
• InChI: InChI=1S/C27H46N4O6/c1-12-13-16(19(32)22(34)30(10)11)28-21(33)18-17-15(27(17,8)9)14-31(18)23(35)20(25(2,3)4)29-24(36)37-26(5,6)7/h15-18,20H,12-14H2,1-11H3,(H,28,33)(H,29,36)
• InChIKey: QSOWEPOBDLHKAS-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
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-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 21017545) is tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)N(C)C.

What is the InChIKey of tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QSOWEPOBDLHKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O6/c1-12-13-16(19(32)22(34)30(10)11)28-21(33)18-17-15(27(17,8)9)14-31(18)23(35)20(25(2,3)4)29-24(36)37-26(5,6)7/h15-18,20H,12-14H2,1-11H3,(H,28,33)(H,29,36).

What are the key properties of tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 522.69 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21017545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).