2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide

C32H42BF3N6O5 — CID 72669556

About 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide

2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide (PubChem CID 72669556) has the molecular formula C32H42BF3N6O5 and a molecular weight of 658.53 g/mol. Its IUPAC name is 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide
• PubChem CID: 72669556
• Molecular Formula: C32H42BF3N6O5
• Molecular Weight: 658.53 g/mol
• Exact Mass: 658.33
• IUPAC Name: 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide
• SMILES: CC1(C)OB(O)c2cc(NC(=O)C(Cc3ccc(C(F)(F)F)cc3)NC(=O)C(N)CCC(=O)N3C4CCC3C(CN)C4CN)ccc21
• InChI: InChI=1S/C32H42BF3N6O5/c1-31(2)22-8-7-19(14-23(22)33(46)47-31)40-30(45)25(13-17-3-5-18(6-4-17)32(34,35)36)41-29(44)24(39)9-12-28(43)42-26-10-11-27(42)21(16-38)20(26)15-37/h3-8,14,20-21,24-27,46H,9-13,15-16,37-39H2,1-2H3,(H,40,45)(H,41,44)
• InChIKey: MSVHYJCJNVWEFF-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 186.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.53
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide?

The IUPAC name of 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide (CID 72669556) is 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide.

What is the SMILES notation for 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide?

The canonical SMILES for 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide is CC1(C)OB(O)c2cc(NC(=O)C(Cc3ccc(C(F)(F)F)cc3)NC(=O)C(N)CCC(=O)N3C4CCC3C(CN)C4CN)ccc21.

What is the InChIKey of 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide?

The InChIKey is MSVHYJCJNVWEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BF3N6O5/c1-31(2)22-8-7-19(14-23(22)33(46)47-31)40-30(45)25(13-17-3-5-18(6-4-17)32(34,35)36)41-29(44)24(39)9-12-28(43)42-26-10-11-27(42)21(16-38)20(26)15-37/h3-8,14,20-21,24-27,46H,9-13,15-16,37-39H2,1-2H3,(H,40,45)(H,41,44).

What are the key properties of 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide?

2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide has a molecular weight of 658.53 g/mol, XLogP of 0.95, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[2,3-bis(aminomethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide is sourced from PubChem (CID 72669556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).