butyl N-[(2S)-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]carbamate

C29H46BN3O7 — CID 175893181

About butyl N-[(2S)-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]carbamate

butyl N-[(2S)-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]carbamate (PubChem CID 175893181) has the molecular formula C29H46BN3O7 and a molecular weight of 559.51 g/mol. Its IUPAC name is butyl N-[(2S)-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]carbamate.

Molecular Properties

• Compound Name: butyl N-[(2S)-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]carbamate
• PubChem CID: 175893181
• Molecular Formula: C29H46BN3O7
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.34
• IUPAC Name: butyl N-[(2S)-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]carbamate
• SMILES: CCCCOC(=O)N[C@@H](CC(=O)N1CCOCC1)C(=O)N[C@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C29H46BN3O7/c1-6-7-18-38-27(36)31-23(21-25(34)33-16-19-37-20-17-33)26(35)32-24(15-11-14-22-12-9-8-10-13-22)30-39-28(2,3)29(4,5)40-30/h8-10,12-13,23-24H,6-7,11,14-21H2,1-5H3,(H,31,36)(H,32,35)/t23-,24+/m0/s1
• InChIKey: XEQLKSPKOFIZHO-BJKOFHAPSA-N
• XLogP: 3.27
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S)-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]carbamate?

The IUPAC name of butyl N-[(2S)-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]carbamate (CID 175893181) is butyl N-[(2S)-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]carbamate.

What is the SMILES notation for butyl N-[(2S)-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]carbamate?

The canonical SMILES for butyl N-[(2S)-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]carbamate is CCCCOC(=O)N[C@@H](CC(=O)N1CCOCC1)C(=O)N[C@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of butyl N-[(2S)-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]carbamate?

The InChIKey is XEQLKSPKOFIZHO-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H46BN3O7/c1-6-7-18-38-27(36)31-23(21-25(34)33-16-19-37-20-17-33)26(35)32-24(15-11-14-22-12-9-8-10-13-22)30-39-28(2,3)29(4,5)40-30/h8-10,12-13,23-24H,6-7,11,14-21H2,1-5H3,(H,31,36)(H,32,35)/t23-,24+/m0/s1.

What are the key properties of butyl N-[(2S)-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]carbamate?

butyl N-[(2S)-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]carbamate has a molecular weight of 559.51 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(2S)-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]carbamate is sourced from PubChem (CID 175893181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).