benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate

C26H26N4O7S — CID 10437250

About benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate

benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate (PubChem CID 10437250) has the molecular formula C26H26N4O7S and a molecular weight of 538.58 g/mol. Its IUPAC name is benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 10437250
• Molecular Formula: C26H26N4O7S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.15
• IUPAC Name: benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate
• SMILES: NS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)OCc2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H26N4O7S/c27-38(35,36)21-13-11-20(12-14-21)25(33)30-24(19-9-5-2-6-10-19)26(34)29-15-22(31)28-16-23(32)37-17-18-7-3-1-4-8-18/h1-14,24H,15-17H2,(H,28,31)(H,29,34)(H,30,33)(H2,27,35,36)/t24-/m0/s1
• InChIKey: XFCXYNZFIBXXLX-DEOSSOPVSA-N
• XLogP: 0.78
• TPSA: 173.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate (CID 10437250) is benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate is NS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)OCc2ccccc2)c2ccccc2)cc1.

What is the InChIKey of benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate?

The InChIKey is XFCXYNZFIBXXLX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N4O7S/c27-38(35,36)21-13-11-20(12-14-21)25(33)30-24(19-9-5-2-6-10-19)26(34)29-15-22(31)28-16-23(32)37-17-18-7-3-1-4-8-18/h1-14,24H,15-17H2,(H,28,31)(H,29,34)(H,30,33)(H2,27,35,36)/t24-/m0/s1.

What are the key properties of benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate?

benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 538.58 g/mol, XLogP of 0.78, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-[[(2S)-2-phenyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 10437250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).