2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate

C67H105N5O16 — CID 160888896

About 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate

2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate (PubChem CID 160888896) has the molecular formula C67H105N5O16 and a molecular weight of 1236.60 g/mol. Its IUPAC name is 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate
• PubChem CID: 160888896
• Molecular Formula: C67H105N5O16
• Molecular Weight: 1236.60 g/mol
• Exact Mass: 1235.76
• IUPAC Name: 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOC(=O)N(CCCCCCNC(=O)N(CCCCCCNC(=O)OCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)OCCOC(=O)C=C)C(=O)CCCCCCCNC(=O)OCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C67H105N5O16/c1-15-55(74)83-40-42-87-62(81)71(54(73)30-24-18-17-19-26-34-69-60(79)85-38-31-48-44-50(64(3,4)5)57(76)51(45-48)65(6,7)8)36-28-22-20-25-33-68-59(78)72(63(82)88-43-41-84-56(75)16-2)37-29-23-21-27-35-70-61(80)86-39-32-49-46-52(66(9,10)11)58(77)53(47-49)67(12,13)14/h15-16,44-47,76-77H,1-2,17-43H2,3-14H3,(H,68,78)(H,69,79)(H,70,80)
• InChIKey: SNZQADVXMZPLKM-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 274.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.60
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate?

The IUPAC name of 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate (CID 160888896) is 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate.

What is the SMILES notation for 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate?

The canonical SMILES for 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate is C=CC(=O)OCCOC(=O)N(CCCCCCNC(=O)N(CCCCCCNC(=O)OCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)OCCOC(=O)C=C)C(=O)CCCCCCCNC(=O)OCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate?

The InChIKey is SNZQADVXMZPLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H105N5O16/c1-15-55(74)83-40-42-87-62(81)71(54(73)30-24-18-17-19-26-34-69-60(79)85-38-31-48-44-50(64(3,4)5)57(76)51(45-48)65(6,7)8)36-28-22-20-25-33-68-59(78)72(63(82)88-43-41-84-56(75)16-2)37-29-23-21-27-35-70-61(80)86-39-32-49-46-52(66(9,10)11)58(77)53(47-49)67(12,13)14/h15-16,44-47,76-77H,1-2,17-43H2,3-14H3,(H,68,78)(H,69,79)(H,70,80).

What are the key properties of 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate?

2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate has a molecular weight of 1236.60 g/mol, XLogP of 12.56, 36 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxycarbonylamino]octanoyl]carbamoyl]oxyethyl prop-2-enoate is sourced from PubChem (CID 160888896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).