ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate

C52H82N4O21S2 — CID 142579098

About ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate

ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate (PubChem CID 142579098) has the molecular formula C52H82N4O21S2 and a molecular weight of 1163.37 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate
• PubChem CID: 142579098
• Molecular Formula: C52H82N4O21S2
• Molecular Weight: 1163.37 g/mol
• Exact Mass: 1162.49
• IUPAC Name: ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate
• SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N(CCOCCOCCOCCOCCOCCN([C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)NC(=O)OCc1ccccc1)S(=O)(=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C52H82N4O21S2/c1-49(2,3)74-43(57)35-41(45(59)76-51(7,8)9)55(78(63,64)53-47(61)72-37-39-19-15-13-16-20-39)23-25-67-27-29-69-31-33-71-34-32-70-30-28-68-26-24-56(79(65,66)54-48(62)73-38-40-21-17-14-18-22-40)42(46(60)77-52(10,11)12)36-44(58)75-50(4,5)6/h13-22,41-42H,23-38H2,1-12H3,(H,53,61)(H,54,62)/t41-,42-/m0/s1
• InChIKey: DOFPRECJJSVMHA-COCZKOEFSA-N
• XLogP: 4.90
• TPSA: 302.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.37
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate?

The IUPAC name of ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate (CID 142579098) is ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate is CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N(CCOCCOCCOCCOCCOCCN([C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)NC(=O)OCc1ccccc1)S(=O)(=O)NC(=O)OCc1ccccc1.

What is the InChIKey of ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate?

The InChIKey is DOFPRECJJSVMHA-COCZKOEFSA-N. The full InChI is InChI=1S/C52H82N4O21S2/c1-49(2,3)74-43(57)35-41(45(59)76-51(7,8)9)55(78(63,64)53-47(61)72-37-39-19-15-13-16-20-39)23-25-67-27-29-69-31-33-71-34-32-70-30-28-68-26-24-56(79(65,66)54-48(62)73-38-40-21-17-14-18-22-40)42(46(60)77-52(10,11)12)36-44(58)75-50(4,5)6/h13-22,41-42H,23-38H2,1-12H3,(H,53,61)(H,54,62)/t41-,42-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate?

ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate has a molecular weight of 1163.37 g/mol, XLogP of 4.90, 34 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[2-[2-[2-[2-[2-[2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate is sourced from PubChem (CID 142579098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).