[4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid

C25H38BN3O7 — CID 174050918

About [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid

[4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid (PubChem CID 174050918) has the molecular formula C25H38BN3O7 and a molecular weight of 503.41 g/mol. Its IUPAC name is [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid
• PubChem CID: 174050918
• Molecular Formula: C25H38BN3O7
• Molecular Weight: 503.41 g/mol
• Exact Mass: 503.28
• IUPAC Name: [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid
• SMILES: CC1(C)OB([C@@H](CCCc2ccccc2)NC(=O)C(CC(=O)N2CCOCC2)NC(=O)O)OC1(C)C
• InChI: InChI=1S/C25H38BN3O7/c1-24(2)25(3,4)36-26(35-24)20(12-8-11-18-9-6-5-7-10-18)28-22(31)19(27-23(32)33)17-21(30)29-13-15-34-16-14-29/h5-7,9-10,19-20,27H,8,11-17H2,1-4H3,(H,28,31)(H,32,33)/t19?,20-/m1/s1
• InChIKey: ZQMZQOYNCVEOMQ-GFOWMXPYSA-N
• XLogP: 2.01
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.41
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
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 [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid?

The IUPAC name of [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid (CID 174050918) is [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid.

What is the SMILES notation for [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid?

The canonical SMILES for [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid is CC1(C)OB([C@@H](CCCc2ccccc2)NC(=O)C(CC(=O)N2CCOCC2)NC(=O)O)OC1(C)C.

What is the InChIKey of [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid?

The InChIKey is ZQMZQOYNCVEOMQ-GFOWMXPYSA-N. The full InChI is InChI=1S/C25H38BN3O7/c1-24(2)25(3,4)36-26(35-24)20(12-8-11-18-9-6-5-7-10-18)28-22(31)19(27-23(32)33)17-21(30)29-13-15-34-16-14-29/h5-7,9-10,19-20,27H,8,11-17H2,1-4H3,(H,28,31)(H,32,33)/t19?,20-/m1/s1.

What are the key properties of [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid?

[4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid has a molecular weight of 503.41 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 174050918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).