(3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate

C53H52N2O12 — CID 171736574

About (3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate

(3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate (PubChem CID 171736574) has the molecular formula C53H52N2O12 and a molecular weight of 909.00 g/mol. Its IUPAC name is (3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate.

Molecular Properties

• Compound Name: (3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate
• PubChem CID: 171736574
• Molecular Formula: C53H52N2O12
• Molecular Weight: 909.00 g/mol
• Exact Mass: 908.35
• IUPAC Name: (3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate
• SMILES: C=C(C)C(=O)COC(=O)c1ccc(-c2ccc(C(=O)OCC(=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/C53H52N2O12/c1-30(2)44(56)26-64-50(62)40-17-13-37(20-42(40)46(58)54-6)38-14-18-41(51(63)65-27-45(57)31(3)4)43(21-38)47(59)55-39-15-11-36(12-16-39)49(61)67-53-24-33-19-34(25-53)23-52(22-33,28-53)29-66-48(60)35-9-7-32(5)8-10-35/h7-18,20-21,33-34H,1,3,19,22-29H2,2,4-6H3,(H,54,58)(H,55,59)
• InChIKey: ZGHXAECKDTZQFT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 197.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.00
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate?

The IUPAC name of (3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate (CID 171736574) is (3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate.

What is the SMILES notation for (3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate?

The canonical SMILES for (3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate is C=C(C)C(=O)COC(=O)c1ccc(-c2ccc(C(=O)OCC(=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-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate?

The InChIKey is ZGHXAECKDTZQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N2O12/c1-30(2)44(56)26-64-50(62)40-17-13-37(20-42(40)46(58)54-6)38-14-18-41(51(63)65-27-45(57)31(3)4)43(21-38)47(59)55-39-15-11-36(12-16-39)49(61)67-53-24-33-19-34(25-53)23-52(22-33,28-53)29-66-48(60)35-9-7-32(5)8-10-35/h7-18,20-21,33-34H,1,3,19,22-29H2,2,4-6H3,(H,54,58)(H,55,59).

What are the key properties of (3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate?

(3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate has a molecular weight of 909.00 g/mol, XLogP of 8.23, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate is sourced from PubChem (CID 171736574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).