(2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide

C30H42BN3O7S — CID 168919709

About (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide

(2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide (PubChem CID 168919709) has the molecular formula C30H42BN3O7S and a molecular weight of 599.56 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide
• PubChem CID: 168919709
• Molecular Formula: C30H42BN3O7S
• Molecular Weight: 599.56 g/mol
• Exact Mass: 599.28
• IUPAC Name: (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide
• SMILES: CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](CC(=O)N2CCOCC2)NS(=O)(=O)c2ccccc2)OC1(C)C
• InChI: InChI=1S/C30H42BN3O7S/c1-29(2)30(3,4)41-31(40-29)26(17-11-14-23-12-7-5-8-13-23)32-28(36)25(22-27(35)34-18-20-39-21-19-34)33-42(37,38)24-15-9-6-10-16-24/h5-10,12-13,15-16,25-26,33H,11,14,17-22H2,1-4H3,(H,32,36)/t25-,26+/m1/s1
• InChIKey: PDCREAAAMMQCLE-FTJBHMTQSA-N
• XLogP: 2.72
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide?

The IUPAC name of (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide (CID 168919709) is (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide.

What is the SMILES notation for (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide?

The canonical SMILES for (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](CC(=O)N2CCOCC2)NS(=O)(=O)c2ccccc2)OC1(C)C.

What is the InChIKey of (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide?

The InChIKey is PDCREAAAMMQCLE-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H42BN3O7S/c1-29(2)30(3,4)41-31(40-29)26(17-11-14-23-12-7-5-8-13-23)32-28(36)25(22-27(35)34-18-20-39-21-19-34)33-42(37,38)24-15-9-6-10-16-24/h5-10,12-13,15-16,25-26,33H,11,14,17-22H2,1-4H3,(H,32,36)/t25-,26+/m1/s1.

What are the key properties of (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide?

(2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide has a molecular weight of 599.56 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide is sourced from PubChem (CID 168919709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).