ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate

C96H128N10O30S2 — CID 155633835

About ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate

ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate (PubChem CID 155633835) has the molecular formula C96H128N10O30S2 and a molecular weight of 1966.25 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate
• PubChem CID: 155633835
• Molecular Formula: C96H128N10O30S2
• Molecular Weight: 1966.25 g/mol
• Exact Mass: 1964.82
• IUPAC Name: ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate
• SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N(CCOCCOCCN([C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)N(Cc1cccc(OC(=O)c2ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c1)C(=O)OCc1ccccc1)S(=O)(=O)N(Cc1cccc(OC(=O)c2ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C96H128N10O30S2/c1-89(2,3)129-75(107)57-73(79(111)131-91(7,8)9)103(137(119,120)105(87(117)125-61-63-33-27-25-28-34-63)59-65-37-31-39-71(55-65)127-77(109)67-41-45-69(46-42-67)97-81(99-83(113)133-93(13,14)15)100-84(114)134-94(16,17)18)49-51-123-53-54-124-52-50-104(74(80(112)132-92(10,11)12)58-76(108)130-90(4,5)6)138(121,122)106(88(118)126-62-64-35-29-26-30-36-64)60-66-38-32-40-72(56-66)128-78(110)68-43-47-70(48-44-68)98-82(101-85(115)135-95(19,20)21)102-86(116)136-96(22,23)24/h25-48,55-56,73-74H,49-54,57-62H2,1-24H3,(H2,97,99,100,113,114)(H2,98,101,102,115,116)/t73-,74-/m0/s1
• InChIKey: HMJJFCJLZOLJMQ-VIATZPACSA-N
• XLogP: 15.57
• TPSA: 488.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1966.25
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate (CID 155633835) is ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate is CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N(CCOCCOCCN([C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)N(Cc1cccc(OC(=O)c2ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c1)C(=O)OCc1ccccc1)S(=O)(=O)N(Cc1cccc(OC(=O)c2ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c1)C(=O)OCc1ccccc1.

What is the InChIKey of ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate?

The InChIKey is HMJJFCJLZOLJMQ-VIATZPACSA-N. The full InChI is InChI=1S/C96H128N10O30S2/c1-89(2,3)129-75(107)57-73(79(111)131-91(7,8)9)103(137(119,120)105(87(117)125-61-63-33-27-25-28-34-63)59-65-37-31-39-71(55-65)127-77(109)67-41-45-69(46-42-67)97-81(99-83(113)133-93(13,14)15)100-84(114)134-94(16,17)18)49-51-123-53-54-124-52-50-104(74(80(112)132-92(10,11)12)58-76(108)130-90(4,5)6)138(121,122)106(88(118)126-62-64-35-29-26-30-36-64)60-66-38-32-40-72(56-66)128-78(110)68-43-47-70(48-44-68)98-82(101-85(115)135-95(19,20)21)102-86(116)136-96(22,23)24/h25-48,55-56,73-74H,49-54,57-62H2,1-24H3,(H2,97,99,100,113,114)(H2,98,101,102,115,116)/t73-,74-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate?

ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate has a molecular weight of 1966.25 g/mol, XLogP of 15.57, 35 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[2-[2-[2-[[[3-[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]benzoyl]oxyphenyl]methyl-phenylmethoxycarbonylsulfamoyl]-[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethyl]amino]butanedioate is sourced from PubChem (CID 155633835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).