tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H52N4O7 — CID 21017346

About tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-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-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 21017346) has the molecular formula C36H52N4O7 and a molecular weight of 652.83 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-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-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 21017346
• Molecular Formula: C36H52N4O7
• Molecular Weight: 652.83 g/mol
• Exact Mass: 652.38
• IUPAC Name: tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(=O)Cc1ccccc1
• InChI: InChI=1S/C36H52N4O7/c1-10-11-17-25(28(42)31(44)37-19-18-23(41)20-22-15-13-12-14-16-22)38-30(43)27-26-24(36(26,8)9)21-40(27)32(45)29(34(2,3)4)39-33(46)47-35(5,6)7/h10,12-16,24-27,29H,1,11,17-21H2,2-9H3,(H,37,44)(H,38,43)(H,39,46)
• InChIKey: ADRSYNVABQVQKR-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.83
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-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-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 21017346) is tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-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-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-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-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(=O)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-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 ADRSYNVABQVQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O7/c1-10-11-17-25(28(42)31(44)37-19-18-23(41)20-22-15-13-12-14-16-22)38-30(43)27-26-24(36(26,8)9)21-40(27)32(45)29(34(2,3)4)39-33(46)47-35(5,6)7/h10,12-16,24-27,29H,1,11,17-21H2,2-9H3,(H,37,44)(H,38,43)(H,39,46).

What are the key properties of tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-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-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-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 652.83 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-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 21017346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).