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

C37H58N4O6 — CID 21017501

About tert-butyl N-[1-[2-[[1,2-dioxo-1-(6-phenylhexylamino)hexan-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-(6-phenylhexylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 21017501) has the molecular formula C37H58N4O6 and a molecular weight of 654.89 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1,2-dioxo-1-(6-phenylhexylamino)hexan-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-(6-phenylhexylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 21017501
• Molecular Formula: C37H58N4O6
• Molecular Weight: 654.89 g/mol
• Exact Mass: 654.44
• IUPAC Name: tert-butyl N-[1-[2-[[1,2-dioxo-1-(6-phenylhexylamino)hexan-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)NCCCCCCc1ccccc1
• InChI: InChI=1S/C37H58N4O6/c1-10-18-26(29(42)32(44)38-22-17-12-11-14-19-24-20-15-13-16-21-24)39-31(43)28-27-25(37(27,8)9)23-41(28)33(45)30(35(2,3)4)40-34(46)47-36(5,6)7/h13,15-16,20-21,25-28,30H,10-12,14,17-19,22-23H2,1-9H3,(H,38,44)(H,39,43)(H,40,46)
• InChIKey: XIUHLJNRFMHUAJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.89
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1,2-dioxo-1-(6-phenylhexylamino)hexan-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-(6-phenylhexylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 21017501) is tert-butyl N-[1-[2-[[1,2-dioxo-1-(6-phenylhexylamino)hexan-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-(6-phenylhexylamino)hexan-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-(6-phenylhexylamino)hexan-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)NCCCCCCc1ccccc1.

What is the InChIKey of tert-butyl N-[1-[2-[[1,2-dioxo-1-(6-phenylhexylamino)hexan-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 XIUHLJNRFMHUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N4O6/c1-10-18-26(29(42)32(44)38-22-17-12-11-14-19-24-20-15-13-16-21-24)39-31(43)28-27-25(37(27,8)9)23-41(28)33(45)30(35(2,3)4)40-34(46)47-36(5,6)7/h13,15-16,20-21,25-28,30H,10-12,14,17-19,22-23H2,1-9H3,(H,38,44)(H,39,43)(H,40,46).

What are the key properties of tert-butyl N-[1-[2-[[1,2-dioxo-1-(6-phenylhexylamino)hexan-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-(6-phenylhexylamino)hexan-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 654.89 g/mol, XLogP of 5.18, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[1,2-dioxo-1-(6-phenylhexylamino)hexan-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 21017501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).