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

C55H46N4O12 — CID 171736656

IUPAC(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate
SMILESC=C(C)C(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(=O)C(=C)C)c(C(=O)Nc3cccc(C(=O)Nc4cccc(C(=O)c5cccc(NC(=O)c6cccc(C)c6)c5)c4)c3)c2)cc1C(=O)NC
InChIInChI=1S/C55H46N4O12/c1-31(2)47(60)29-69-54(67)43-21-19-41(27-45(43)52(65)56-6)71-42-20-22-44(55(68)70-30-48(61)32(3)4)46(28-42)53(66)59-40-18-10-15-37(26-40)51(64)58-39-17-9-13-35(25-39)49(62)34-12-8-16-38(24-34)57-50(63)36-14-7-11-33(5)23-36/h7-28H,1,3,29-30H2,2,4-6H3,(H,56,65)(H,57,63)(H,58,64)(H,59,66)
InChIKeyOVTOOAFHJIGZSO-UHFFFAOYSA-N
MW954.99 g/mol
LogP8.74
Rot. Bonds19

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

(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate (PubChem CID 171736656) has the molecular formula C55H46N4O12 and a molecular weight of 954.99 g/mol. Its IUPAC name is (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]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-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate
PubChem CID171736656
Molecular FormulaC55H46N4O12
Molecular Weight954.99 g/mol
Exact Mass954.31
IUPAC Name(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate
SMILESC=C(C)C(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(=O)C(=C)C)c(C(=O)Nc3cccc(C(=O)Nc4cccc(C(=O)c5cccc(NC(=O)c6cccc(C)c6)c5)c4)c3)c2)cc1C(=O)NC
InChIInChI=1S/C55H46N4O12/c1-31(2)47(60)29-69-54(67)43-21-19-41(27-45(43)52(65)56-6)71-42-20-22-44(55(68)70-30-48(61)32(3)4)46(28-42)53(66)59-40-18-10-15-37(26-40)51(64)58-39-17-9-13-35(25-39)49(62)34-12-8-16-38(24-34)57-50(63)36-14-7-11-33(5)23-36/h7-28H,1,3,29-30H2,2,4-6H3,(H,56,65)(H,57,63)(H,58,64)(H,59,66)
InChIKeyOVTOOAFHJIGZSO-UHFFFAOYSA-N
XLogP8.74
TPSA229.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.99
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
2-oxobut-3-enyl 4-[2-[3-[[3-[[5-[(3-methylbenzoyl)amino]naphthalen-1-yl]carbamoyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate
CID 171736477
4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 122538500
3-methyl-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097596
1-N-methyl-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 58018070
N-(3-methylphenyl)-4-[4-[(3-methylphenyl)carbamoyl]phenoxy]benzamide
CID 3539312
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778
N-(3-acetamidophenyl)-3-methylbenzamide
CID 766081
2-chloroprop-2-enyl 2-[(3-methylbenzoyl)amino]benzoate
CID 46678769
3-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164547
2-methyl-4-[(3-methylbenzoyl)amino]benzamide
CID 126612438

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]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-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate (CID 171736656) is (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]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-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]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-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]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)Nc4cccc(C(=O)c5cccc(NC(=O)c6cccc(C)c6)c5)c4)c3)c2)cc1C(=O)NC.
What is the InChIKey of (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate?
The InChIKey is OVTOOAFHJIGZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N4O12/c1-31(2)47(60)29-69-54(67)43-21-19-41(27-45(43)52(65)56-6)71-42-20-22-44(55(68)70-30-48(61)32(3)4)46(28-42)53(66)59-40-18-10-15-37(26-40)51(64)58-39-17-9-13-35(25-39)49(62)34-12-8-16-38(24-34)57-50(63)36-14-7-11-33(5)23-36/h7-28H,1,3,29-30H2,2,4-6H3,(H,56,65)(H,57,63)(H,58,64)(H,59,66).
What are the key properties of (3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate?
(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate has a molecular weight of 954.99 g/mol, XLogP of 8.74, 19 rotatable bonds, 4 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-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate is sourced from PubChem (CID 171736656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).