N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C37H46BF3N6O6 — CID 144699284

About N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 144699284) has the molecular formula C37H46BF3N6O6 and a molecular weight of 738.62 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 144699284
• Molecular Formula: C37H46BF3N6O6
• Molecular Weight: 738.62 g/mol
• Exact Mass: 738.35
• IUPAC Name: N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1cccc(C2(C(F)(F)F)N=N2)c1)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCB1O[C@@H]2C[C@@H]3CC(C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C37H46BF3N6O6/c1-20(2)29(45-31(49)23-13-10-14-24(16-23)36(46-47-36)37(39,40)41)33(51)44-26(15-22-11-8-7-9-12-22)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/h7-14,16,20-21,25-29H,15,17-19H2,1-6H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t21-,25-,26?,27?,28+,29-,35-/m0/s1
• InChIKey: QNPUGKJJQWBZRJ-INCHQAHHSA-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-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 144699284) is N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CC(C)[C@H](NC(=O)c1cccc(C2(C(F)(F)F)N=N2)c1)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCB1O[C@@H]2C[C@@H]3CC(C3(C)C)[C@]2(C)O1.

What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is QNPUGKJJQWBZRJ-INCHQAHHSA-N. The full InChI is InChI=1S/C37H46BF3N6O6/c1-20(2)29(45-31(49)23-13-10-14-24(16-23)36(46-47-36)37(39,40)41)33(51)44-26(15-22-11-8-7-9-12-22)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/h7-14,16,20-21,25-29H,15,17-19H2,1-6H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t21-,25-,26?,27?,28+,29-,35-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[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-[(2S)-3-methyl-1-oxo-1-[[1-oxo-1-[[(2S)-1-oxo-1-[[(2S,6R,8S)-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]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 144699284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).