N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide

C28H44BCl2N5O8 — CID 155643177

About N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide

N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide (PubChem CID 155643177) has the molecular formula C28H44BCl2N5O8 and a molecular weight of 660.41 g/mol. Its IUPAC name is N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide
• PubChem CID: 155643177
• Molecular Formula: C28H44BCl2N5O8
• Molecular Weight: 660.41 g/mol
• Exact Mass: 659.27
• IUPAC Name: N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(C)(C)C(C)(COCCOCCOCCOCCN=[N+]=[N-])O1
• InChI: InChI=1S/C28H44BCl2N5O8/c1-20(2)16-24(35-25(37)18-33-26(38)22-17-21(30)6-7-23(22)31)29-43-27(3,4)28(5,44-29)19-42-15-14-41-13-12-40-11-10-39-9-8-34-36-32/h6-7,17,20,24H,8-16,18-19H2,1-5H3,(H,33,38)(H,35,37)/t24-,28?/m0/s1
• InChIKey: WOHHORKNKSGZFH-ZZDYIDRTSA-N
• XLogP: 4.24
• TPSA: 162.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.41
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide?

The IUPAC name of N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide (CID 155643177) is N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide.

What is the SMILES notation for N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide?

The canonical SMILES for N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(C)(C)C(C)(COCCOCCOCCOCCN=[N+]=[N-])O1.

What is the InChIKey of N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide?

The InChIKey is WOHHORKNKSGZFH-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H44BCl2N5O8/c1-20(2)16-24(35-25(37)18-33-26(38)22-17-21(30)6-7-23(22)31)29-43-27(3,4)28(5,44-29)19-42-15-14-41-13-12-40-11-10-39-9-8-34-36-32/h6-7,17,20,24H,8-16,18-19H2,1-5H3,(H,33,38)(H,35,37)/t24-,28?/m0/s1.

What are the key properties of N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide?

N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide has a molecular weight of 660.41 g/mol, XLogP of 4.24, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide is sourced from PubChem (CID 155643177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).