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

C₅₀H₇₈N₄O₂₀S₂ — CID 155093534

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

Ditert-butyl 2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate (PubChem CID 155093534) has the molecular formula C₅₀H₇₈N₄O₂₀S₂ and a molecular weight of 1119.32 g/mol. Its IUPAC name is ditert-butyl 2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate.

Molecular Properties

• Compound Name: Ditert-butyl 2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate
• PubChem CID: 155093534
• Molecular Formula: C₅₀H₇₈N₄O₂₀S₂
• Molecular Weight: 1119.32 g/mol
• Exact Mass: 1118.47
• IUPAC Name: ditert-butyl 2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate
• SMILES: CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N(CCOCCOCCOCCOCCN(C(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/C50H78N4O20S2/c1-47(2,3)71-41(55)33-39(43(57)73-49(7,8)9)53(75(61,62)51-45(59)69-35-37-19-15-13-16-20-37)23-25-65-27-29-67-31-32-68-30-28-66-26-24-54(76(63,64)52-46(60)70-36-38-21-17-14-18-22-38)40(44(58)74-50(10,11)12)34-42(56)72-48(4,5)6/h13-22,39-40H,23-36H2,1-12H3,(H,51,59)(H,52,60)
• InChIKey: HLHYPVKFTIQFJT-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 293.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.32
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of Ditert-butyl 2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate (CID 155093534) is ditert-butyl 2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate.

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

The canonical SMILES for Ditert-butyl 2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate is CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N(CCOCCOCCOCCOCCN(C(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 2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate?

The InChIKey is HLHYPVKFTIQFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78N4O20S2/c1-47(2,3)71-41(55)33-39(43(57)73-49(7,8)9)53(75(61,62)51-45(59)69-35-37-19-15-13-16-20-37)23-25-65-27-29-67-31-32-68-30-28-66-26-24-54(76(63,64)52-46(60)70-36-38-21-17-14-18-22-38)40(44(58)74-50(10,11)12)34-42(56)72-48(4,5)6/h13-22,39-40H,23-36H2,1-12H3,(H,51,59)(H,52,60).

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

Ditert-butyl 2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate has a molecular weight of 1119.32 g/mol, XLogP of 4.88, 31 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Ditert-butyl 2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(phenylmethoxycarbonylsulfamoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(phenylmethoxycarbonylsulfamoyl)amino]butanedioate is sourced from PubChem (CID 155093534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155093534 — identifiers, structure, computed properties (public domain)

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