ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate

C48H74N4O21S2 — CID 155093770

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

ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate (PubChem CID 155093770) has the molecular formula C48H74N4O21S2 and a molecular weight of 1107.26 g/mol. Its IUPAC name is ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
• PubChem CID: 155093770
• Molecular Formula: C48H74N4O21S2
• Molecular Weight: 1107.26 g/mol
• Exact Mass: 1106.43
• IUPAC Name: ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
• SMILES: CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N(CCOCCOCCOCCOCCOCCN(C(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C48H74N4O21S2/c1-45(2,3)70-41(53)33-37(43(55)72-47(7,8)9)49(74(61,62)39-19-15-13-17-35(39)51(57)58)21-23-65-25-27-67-29-31-69-32-30-68-28-26-66-24-22-50(75(63,64)40-20-16-14-18-36(40)52(59)60)38(44(56)73-48(10,11)12)34-42(54)71-46(4,5)6/h13-20,37-38H,21-34H2,1-12H3
• InChIKey: YKBKDKQEYKYHHY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 312.39 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.26
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate (CID 155093770) is ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate.

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

The canonical SMILES for ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate is CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N(CCOCCOCCOCCOCCOCCN(C(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-].

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

The InChIKey is YKBKDKQEYKYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N4O21S2/c1-45(2,3)70-41(53)33-37(43(55)72-47(7,8)9)49(74(61,62)39-19-15-13-17-35(39)51(57)58)21-23-65-25-27-67-29-31-69-32-30-68-28-26-66-24-22-50(75(63,64)40-20-16-14-18-36(40)52(59)60)38(44(56)73-48(10,11)12)34-42(54)71-46(4,5)6/h13-20,37-38H,21-34H2,1-12H3.

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

ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate has a molecular weight of 1107.26 g/mol, XLogP of 5.15, 32 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate is sourced from PubChem (CID 155093770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).