3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate

C62H70N2O14 — CID 171736520

About 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate

3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate (PubChem CID 171736520) has the molecular formula C62H70N2O14 and a molecular weight of 1067.24 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate.

Molecular Properties

• Compound Name: 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate
• PubChem CID: 171736520
• Molecular Formula: C62H70N2O14
• Molecular Weight: 1067.24 g/mol
• Exact Mass: 1066.48
• IUPAC Name: 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate
• SMILES: C=C(C)C(=O)OC(C)CCOC(=O)c1ccc(C(C)(C)c2ccc(C(=O)OCCC(C)OC(=O)C(=C)C)c(C(=O)Nc3ccc(C(=O)OC45CC6CC(CC(COC(=O)c7ccc(C)cc7)(C6)C4)C5)cc3)c2)cc1C(=O)NC
• InChI: InChI=1S/C62H70N2O14/c1-36(2)54(67)76-39(6)23-25-73-58(71)48-21-17-45(28-50(48)52(65)63-10)60(8,9)46-18-22-49(59(72)74-26-24-40(7)77-55(68)37(3)4)51(29-46)53(66)64-47-19-15-44(16-20-47)57(70)78-62-32-41-27-42(33-62)31-61(30-41,34-62)35-75-56(69)43-13-11-38(5)12-14-43/h11-22,28-29,39-42H,1,3,23-27,30-35H2,2,4-10H3,(H,63,65)(H,64,66)
• InChIKey: SOEDYHPQHOYKRH-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 216.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.24
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate?

The IUPAC name of 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate (CID 171736520) is 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate.

What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate?

The canonical SMILES for 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate is C=C(C)C(=O)OC(C)CCOC(=O)c1ccc(C(C)(C)c2ccc(C(=O)OCCC(C)OC(=O)C(=C)C)c(C(=O)Nc3ccc(C(=O)OC45CC6CC(CC(COC(=O)c7ccc(C)cc7)(C6)C4)C5)cc3)c2)cc1C(=O)NC.

What is the InChIKey of 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate?

The InChIKey is SOEDYHPQHOYKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70N2O14/c1-36(2)54(67)76-39(6)23-25-73-58(71)48-21-17-45(28-50(48)52(65)63-10)60(8,9)46-18-22-49(59(72)74-26-24-40(7)77-55(68)37(3)4)51(29-46)53(66)64-47-19-15-44(16-20-47)57(70)78-62-32-41-27-42(33-62)31-61(30-41,34-62)35-75-56(69)43-13-11-38(5)12-14-43/h11-22,28-29,39-42H,1,3,23-27,30-35H2,2,4-10H3,(H,63,65)(H,64,66).

What are the key properties of 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate?

3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate has a molecular weight of 1067.24 g/mol, XLogP of 10.40, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate is sourced from PubChem (CID 171736520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).