(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate

C48H42N4O11 — CID 171736591

About (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate

(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate (PubChem CID 171736591) has the molecular formula C48H42N4O11 and a molecular weight of 850.88 g/mol. Its IUPAC name is (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate.

Molecular Properties

• Compound Name: (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate
• PubChem CID: 171736591
• Molecular Formula: C48H42N4O11
• Molecular Weight: 850.88 g/mol
• Exact Mass: 850.29
• IUPAC Name: (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate
• SMILES: C=C(C)C(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(=O)C(=C)C)c(C(=O)Nc3cccc(C(=O)Nc4ccc(NC(=O)c5cccc(C)c5)cc4)c3)c2)cc1C(=O)NC
• InChI: InChI=1S/C48H42N4O11/c1-27(2)41(53)25-61-47(59)37-19-17-35(23-39(37)45(57)49-6)63-36-18-20-38(48(60)62-26-42(54)28(3)4)40(24-36)46(58)52-34-12-8-11-31(22-34)44(56)51-33-15-13-32(14-16-33)50-43(55)30-10-7-9-29(5)21-30/h7-24H,1,3,25-26H2,2,4-6H3,(H,49,57)(H,50,55)(H,51,56)(H,52,58)
• InChIKey: MLONRGKTBIFYHC-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 212.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.88
LogP ≤ 5	7.51
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) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate?

The IUPAC name of (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate (CID 171736591) is (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate.

What is the SMILES notation for (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate?

The canonical SMILES for (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate is C=C(C)C(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(=O)C(=C)C)c(C(=O)Nc3cccc(C(=O)Nc4ccc(NC(=O)c5cccc(C)c5)cc4)c3)c2)cc1C(=O)NC.

What is the InChIKey of (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate?

The InChIKey is MLONRGKTBIFYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4O11/c1-27(2)41(53)25-61-47(59)37-19-17-35(23-39(37)45(57)49-6)63-36-18-20-38(48(60)62-26-42(54)28(3)4)40(24-36)46(58)52-34-12-8-11-31(22-34)44(56)51-33-15-13-32(14-16-33)50-43(55)30-10-7-9-29(5)21-30/h7-24H,1,3,25-26H2,2,4-6H3,(H,49,57)(H,50,55)(H,51,56)(H,52,58).

What are the key properties of (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate?

(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate has a molecular weight of 850.88 g/mol, XLogP of 7.51, 17 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) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate is sourced from PubChem (CID 171736591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).