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]oxane-4-carboxamide

C30H46BN3O7 — CID 168919888

About 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]oxane-4-carboxamide

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]oxane-4-carboxamide (PubChem CID 168919888) has the molecular formula C30H46BN3O7 and a molecular weight of 571.52 g/mol. Its IUPAC name is 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]oxane-4-carboxamide.

Molecular Properties

• Compound Name: 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]oxane-4-carboxamide
• PubChem CID: 168919888
• Molecular Formula: C30H46BN3O7
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.34
• IUPAC Name: 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]oxane-4-carboxamide
• SMILES: CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](CC(=O)N2CCOCC2)NC(=O)C2CCOCC2)OC1(C)C
• InChI: InChI=1S/C30H46BN3O7/c1-29(2)30(3,4)41-31(40-29)25(12-8-11-22-9-6-5-7-10-22)33-28(37)24(21-26(35)34-15-19-39-20-16-34)32-27(36)23-13-17-38-18-14-23/h5-7,9-10,23-25H,8,11-21H2,1-4H3,(H,32,36)(H,33,37)/t24-,25+/m1/s1
• InChIKey: BCYBIENVCSQQKF-RPBOFIJWSA-N
• XLogP: 2.29
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	2.29
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 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]oxane-4-carboxamide?

The IUPAC name of 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]oxane-4-carboxamide (CID 168919888) is 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]oxane-4-carboxamide.

What is the SMILES notation for 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]oxane-4-carboxamide?

The canonical SMILES for 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]oxane-4-carboxamide is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](CC(=O)N2CCOCC2)NC(=O)C2CCOCC2)OC1(C)C.

What is the InChIKey of 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]oxane-4-carboxamide?

The InChIKey is BCYBIENVCSQQKF-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H46BN3O7/c1-29(2)30(3,4)41-31(40-29)25(12-8-11-22-9-6-5-7-10-22)33-28(37)24(21-26(35)34-15-19-39-20-16-34)32-27(36)23-13-17-38-18-14-23/h5-7,9-10,23-25H,8,11-21H2,1-4H3,(H,32,36)(H,33,37)/t24-,25+/m1/s1.

What are the key properties of 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]oxane-4-carboxamide?

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]oxane-4-carboxamide has a molecular weight of 571.52 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]oxane-4-carboxamide is sourced from PubChem (CID 168919888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).