ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate

C55H82N6O19S — CID 155093407

About ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate

ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate (PubChem CID 155093407) has the molecular formula C55H82N6O19S and a molecular weight of 1163.35 g/mol. Its IUPAC name is ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate
• PubChem CID: 155093407
• Molecular Formula: C55H82N6O19S
• Molecular Weight: 1163.35 g/mol
• Exact Mass: 1162.54
• IUPAC Name: ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)c1cc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)ccc1CN(C(=O)OC(C)(C)C)S(=O)(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C55H82N6O19S/c1-49(2,3)74-39(62)29-37(43(66)76-51(7,8)9)57-41(64)36-28-35(73-42(65)32-22-25-34(26-23-32)56-45(58-46(68)78-53(13,14)15)59-47(69)79-54(16,17)18)27-24-33(36)31-61(48(70)80-55(19,20)21)81(71,72)60-38(44(67)77-52(10,11)12)30-40(63)75-50(4,5)6/h22-28,37-38,60H,29-31H2,1-21H3,(H,57,64)(H2,56,58,59,68,69)
• InChIKey: WBYHIVCBXGWHLQ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 325.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.35
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate?

The IUPAC name of ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate (CID 155093407) is ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate.

What is the SMILES notation for ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate?

The canonical SMILES for ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate is CC(C)(C)OC(=O)CC(NC(=O)c1cc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)ccc1CN(C(=O)OC(C)(C)C)S(=O)(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate?

The InChIKey is WBYHIVCBXGWHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H82N6O19S/c1-49(2,3)74-39(62)29-37(43(66)76-51(7,8)9)57-41(64)36-28-35(73-42(65)32-22-25-34(26-23-32)56-45(58-46(68)78-53(13,14)15)59-47(69)79-54(16,17)18)27-24-33(36)31-61(48(70)80-55(19,20)21)81(71,72)60-38(44(67)77-52(10,11)12)30-40(63)75-50(4,5)6/h22-28,37-38,60H,29-31H2,1-21H3,(H,57,64)(H2,56,58,59,68,69).

What are the key properties of ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate?

ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate has a molecular weight of 1163.35 g/mol, XLogP of 8.13, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[5-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-[[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]butanedioate is sourced from PubChem (CID 155093407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).