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

C48H74N4O18S2 — CID 155093418

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

ditert-butyl 2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]ethoxy]ethoxy]ethyl-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]butanedioate (PubChem CID 155093418) has the molecular formula C48H74N4O18S2 and a molecular weight of 1059.26 g/mol. Its IUPAC name is ditert-butyl 2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]ethoxy]ethoxy]ethyl-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]ethoxy]ethoxy]ethyl-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]butanedioate
• PubChem CID: 155093418
• Molecular Formula: C48H74N4O18S2
• Molecular Weight: 1059.26 g/mol
• Exact Mass: 1058.44
• IUPAC Name: ditert-butyl 2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]ethoxy]ethoxy]ethyl-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]butanedioate
• SMILES: CN(C(=O)OCc1ccccc1)S(=O)(=O)N(CCOCCOCCN(C(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)N(C)C(=O)OCc1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H74N4O18S2/c1-45(2,3)67-39(53)31-37(41(55)69-47(7,8)9)51(71(59,60)49(13)43(57)65-33-35-21-17-15-18-22-35)25-27-63-29-30-64-28-26-52(38(42(56)70-48(10,11)12)32-40(54)68-46(4,5)6)72(61,62)50(14)44(58)66-34-36-23-19-16-20-24-36/h15-24,37-38H,25-34H2,1-14H3
• InChIKey: SDKAWYRAQTZCLZ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 257.50 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.26
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of ditert-butyl 2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]ethoxy]ethoxy]ethyl-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]butanedioate (CID 155093418) is ditert-butyl 2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]ethoxy]ethoxy]ethyl-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]butanedioate.

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

The canonical SMILES for ditert-butyl 2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]ethoxy]ethoxy]ethyl-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]butanedioate is CN(C(=O)OCc1ccccc1)S(=O)(=O)N(CCOCCOCCN(C(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)N(C)C(=O)OCc1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

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

The InChIKey is SDKAWYRAQTZCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N4O18S2/c1-45(2,3)67-39(53)31-37(41(55)69-47(7,8)9)51(71(59,60)49(13)43(57)65-33-35-21-17-15-18-22-35)25-27-63-29-30-64-28-26-52(38(42(56)70-48(10,11)12)32-40(54)68-46(4,5)6)72(61,62)50(14)44(58)66-34-36-23-19-16-20-24-36/h15-24,37-38H,25-34H2,1-14H3.

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

ditert-butyl 2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]ethoxy]ethoxy]ethyl-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]butanedioate has a molecular weight of 1059.26 g/mol, XLogP of 5.53, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]ethoxy]ethoxy]ethyl-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]butanedioate is sourced from PubChem (CID 155093418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).