(3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate

C₅₂H₅₆N₄O₁₁ — CID 171736535

About (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate

(3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate (PubChem CID 171736535) has the molecular formula C₅₂H₅₆N₄O₁₁ and a molecular weight of 913.04 g/mol. Its IUPAC name is (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate.

Molecular Properties

• Compound Name: (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate
• PubChem CID: 171736535
• Molecular Formula: C₅₂H₅₆N₄O₁₁
• Molecular Weight: 913.04 g/mol
• Exact Mass: 912.39
• IUPAC Name: (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate
• SMILES: C=C(C)C(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(=O)C(=C)C)c(C(=O)Nc3cccc(C(=O)NC4CC(C)(C)CC(C)(CNC(=O)c5cccc(C)c5)C4)c3)c2)cc1C(=O)NC
• InChI: InChI=1S/C52H56N4O11/c1-30(2)43(57)26-65-49(63)39-18-16-37(22-41(39)47(61)53-9)67-38-17-19-40(50(64)66-27-44(58)31(3)4)42(23-38)48(62)55-35-15-11-14-34(21-35)46(60)56-36-24-51(6,7)28-52(8,25-36)29-54-45(59)33-13-10-12-32(5)20-33/h10-23,36H,1,3,24-29H2,2,4-9H3,(H,53,61)(H,54,59)(H,55,62)(H,56,60)
• InChIKey: HXJQQPQCXRTZFP-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 212.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.04
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate?

The IUPAC name of (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate (CID 171736535) is (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate.

What is the SMILES notation for (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate?

The canonical SMILES for (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate is C=C(C)C(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(=O)C(=C)C)c(C(=O)Nc3cccc(C(=O)NC4CC(C)(C)CC(C)(CNC(=O)c5cccc(C)c5)C4)c3)c2)cc1C(=O)NC.

What is the InChIKey of (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate?

The InChIKey is HXJQQPQCXRTZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N4O11/c1-30(2)43(57)26-65-49(63)39-18-16-37(22-41(39)47(61)53-9)67-38-17-19-40(50(64)66-27-44(58)31(3)4)42(23-38)48(62)55-35-15-11-14-34(21-35)46(60)56-36-24-51(6,7)28-52(8,25-36)29-54-45(59)33-13-10-12-32(5)20-33/h10-23,36H,1,3,24-29H2,2,4-9H3,(H,53,61)(H,54,59)(H,55,62)(H,56,60).

What are the key properties of (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate?

(3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate has a molecular weight of 913.04 g/mol, XLogP of 7.75, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate is sourced from PubChem (CID 171736535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171736535 — identifiers, structure, computed properties (public domain)

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