N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C37H46BF3N6O6 — CID 123232068

About N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 123232068) has the molecular formula C37H46BF3N6O6 and a molecular weight of 738.62 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 123232068
• Molecular Formula: C37H46BF3N6O6
• Molecular Weight: 738.62 g/mol
• Exact Mass: 738.35
• IUPAC Name: N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(C)C)C(=O)NCB1OC2CC3CC(C3(C)C)C2(C)O1
• InChI: InChI=1S/C37H46BF3N6O6/c1-20(2)29(45-31(49)23-12-14-24(15-13-23)36(46-47-36)37(39,40)41)33(51)44-26(16-22-10-8-7-9-11-22)32(50)43-21(3)30(48)42-19-38-52-28-18-25-17-27(34(25,4)5)35(28,6)53-38/h7-15,20-21,25-29H,16-19H2,1-6H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)
• InChIKey: CSAHELJRNGYCPY-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 159.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.62
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
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 N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 123232068) is N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(C)C)C(=O)NCB1OC2CC3CC(C3(C)C)C2(C)O1.

What is the InChIKey of N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is CSAHELJRNGYCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46BF3N6O6/c1-20(2)29(45-31(49)23-12-14-24(15-13-23)36(46-47-36)37(39,40)41)33(51)44-26(16-22-10-8-7-9-11-22)32(50)43-21(3)30(48)42-19-38-52-28-18-25-17-27(34(25,4)5)35(28,6)53-38/h7-15,20-21,25-29H,16-19H2,1-6H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49).

What are the key properties of N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 738.62 g/mol, XLogP of 4.24, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 123232068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).