2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate

C106H152N4O28 — CID 159511359

About 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate

2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 159511359) has the molecular formula C106H152N4O28 and a molecular weight of 1930.38 g/mol. Its IUPAC name is 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate
• PubChem CID: 159511359
• Molecular Formula: C106H152N4O28
• Molecular Weight: 1930.38 g/mol
• Exact Mass: 1929.06
• IUPAC Name: 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCN(C(=O)Cc1ccc(Cc2ccc(CC(=O)OCC3CCC(COC(=O)OCC4CCC(COC(=O)OCC5CCC(COC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)Nc6ccc(Cc7ccc(NC(=O)N(CCOC(=O)C(=C)C)C(C)(C)C)cc7)cc6)CC5)CC4)CC3)cc2)cc1)C(C)(C)C
• InChI: InChI=1S/C106H152N4O28/c1-77(2)95(113)123-65-55-109(105(5,6)7)93(111)69-83-31-27-79(28-32-83)67-80-29-33-84(34-30-80)70-94(112)133-71-85-35-37-87(38-36-85)73-135-103(121)137-75-89-43-45-90(46-44-89)76-138-104(122)136-74-88-41-39-86(40-42-88)72-134-102(120)132-64-26-18-17-25-63-131-101(119)130-62-24-16-15-23-61-129-100(118)128-60-22-14-13-21-59-127-99(117)126-58-20-12-11-19-57-125-98(116)108-92-53-49-82(50-54-92)68-81-47-51-91(52-48-81)107-97(115)110(106(8,9)10)56-66-124-96(114)78(3)4/h27-34,47-54,85-90H,1,3,11-26,35-46,55-76H2,2,4-10H3,(H,107,115)(H,108,116)
• InChIKey: XKZZXZSBCLPUSG-UHFFFAOYSA-N
• XLogP: 21.82
• TPSA: 383.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 58
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.38
LogP ≤ 5	21.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate (CID 159511359) is 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(C(=O)Cc1ccc(Cc2ccc(CC(=O)OCC3CCC(COC(=O)OCC4CCC(COC(=O)OCC5CCC(COC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)Nc6ccc(Cc7ccc(NC(=O)N(CCOC(=O)C(=C)C)C(C)(C)C)cc7)cc6)CC5)CC4)CC3)cc2)cc1)C(C)(C)C.

What is the InChIKey of 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate?

The InChIKey is XKZZXZSBCLPUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H152N4O28/c1-77(2)95(113)123-65-55-109(105(5,6)7)93(111)69-83-31-27-79(28-32-83)67-80-29-33-84(34-30-80)70-94(112)133-71-85-35-37-87(38-36-85)73-135-103(121)137-75-89-43-45-90(46-44-89)76-138-104(122)136-74-88-41-39-86(40-42-88)72-134-102(120)132-64-26-18-17-25-63-131-101(119)130-62-24-16-15-23-61-129-100(118)128-60-22-14-13-21-59-127-99(117)126-58-20-12-11-19-57-125-98(116)108-92-53-49-82(50-54-92)68-81-47-51-91(52-48-81)107-97(115)110(106(8,9)10)56-66-124-96(114)78(3)4/h27-34,47-54,85-90H,1,3,11-26,35-46,55-76H2,2,4-10H3,(H,107,115)(H,108,116).

What are the key properties of 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate?

2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 1930.38 g/mol, XLogP of 21.82, 58 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159511359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).