2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide

C31H40BCl2N3O6 — CID 168919927

About 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide

2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide (PubChem CID 168919927) has the molecular formula C31H40BCl2N3O6 and a molecular weight of 632.39 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide
• PubChem CID: 168919927
• Molecular Formula: C31H40BCl2N3O6
• Molecular Weight: 632.39 g/mol
• Exact Mass: 631.24
• IUPAC Name: 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide
• SMILES: CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](CC(=O)N2CCOCC2)NC(=O)c2cc(Cl)ccc2Cl)OC1(C)C
• InChI: InChI=1S/C31H40BCl2N3O6/c1-30(2)31(3,4)43-32(42-30)26(12-8-11-21-9-6-5-7-10-21)36-29(40)25(20-27(38)37-15-17-41-18-16-37)35-28(39)23-19-22(33)13-14-24(23)34/h5-7,9-10,13-14,19,25-26H,8,11-12,15-18,20H2,1-4H3,(H,35,39)(H,36,40)/t25-,26+/m1/s1
• InChIKey: FWYRBUNPLJLNRG-FTJBHMTQSA-N
• XLogP: 4.48
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.39
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide?

The IUPAC name of 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide (CID 168919927) is 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide?

The canonical SMILES for 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](CC(=O)N2CCOCC2)NC(=O)c2cc(Cl)ccc2Cl)OC1(C)C.

What is the InChIKey of 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide?

The InChIKey is FWYRBUNPLJLNRG-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H40BCl2N3O6/c1-30(2)31(3,4)43-32(42-30)26(12-8-11-21-9-6-5-7-10-21)36-29(40)25(20-27(38)37-15-17-41-18-16-37)35-28(39)23-19-22(33)13-14-24(23)34/h5-7,9-10,13-14,19,25-26H,8,11-12,15-18,20H2,1-4H3,(H,35,39)(H,36,40)/t25-,26+/m1/s1.

What are the key properties of 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide?

2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide has a molecular weight of 632.39 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 168919927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).