2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

C27H31Cl2N3O6 — CID 505644

IUPAC2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cc(NC(C)=O)cc(C(=O)N(C)C)c1
InChIInChI=1S/C27H31Cl2N3O6/c1-7-27(3,4)38-26(37)23(34)14-24(35)32(15-17-8-9-21(28)22(29)10-17)20-12-18(25(36)31(5)6)11-19(13-20)30-16(2)33/h8-13H,7,14-15H2,1-6H3,(H,30,33)
InChIKeyLCISFPGQCQZIQS-UHFFFAOYSA-N
MW564.47 g/mol
LogP4.88
Rot. Bonds10

About 2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (PubChem CID 505644) has the molecular formula C27H31Cl2N3O6 and a molecular weight of 564.47 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
PubChem CID505644
Molecular FormulaC27H31Cl2N3O6
Molecular Weight564.47 g/mol
Exact Mass563.16
IUPAC Name2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cc(NC(C)=O)cc(C(=O)N(C)C)c1
InChIInChI=1S/C27H31Cl2N3O6/c1-7-27(3,4)38-26(37)23(34)14-24(35)32(15-17-8-9-21(28)22(29)10-17)20-12-18(25(36)31(5)6)11-19(13-20)30-16(2)33/h8-13H,7,14-15H2,1-6H3,(H,30,33)
InChIKeyLCISFPGQCQZIQS-UHFFFAOYSA-N
XLogP4.88
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-1-methylpropyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate
CID 504879
3-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxo-heptanoyl)amino]-N,N-dimethyl-benzamide
CID 504965
1-Methylcyclopentyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate
CID 505543
tert-Butyl 4-[{4-chloro-3-[(dimethylamino)carbonyl]phenyl}(3,4-dichlorobenzyl)amino]-2,4-dioxobutanoate
CID 505618
Cyclohexyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate
CID 505628
3-[(3,4-Dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2,2-tetramethylpropoxy)butanoyl]amino]benzoic acid
CID 505633
2-(2-Methoxyethoxy)-1,1-dimethylethyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate
CID 505636
2,2,2-Trifluoro-1,1-dimethylethyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate
CID 505641
1,1-dimethylpropyl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methyl-anilino]-2,4-dioxo-butanoate
CID 505642
3-[(3,4-Dichlorophenyl)methyl-[4-(1,1-dimethylpropoxy)-3,4-dioxo-butanoyl]amino]benzoic acid
CID 505648
1,1-dimethylpropyl 4-[N-[(3-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate
CID 505652
1,1-dimethylpropyl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate
CID 505653

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of 2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (CID 505644) is 2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for 2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is CCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cc(NC(C)=O)cc(C(=O)N(C)C)c1.
What is the InChIKey of 2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The InChIKey is LCISFPGQCQZIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O6/c1-7-27(3,4)38-26(37)23(34)14-24(35)32(15-17-8-9-21(28)22(29)10-17)20-12-18(25(36)31(5)6)11-19(13-20)30-16(2)33/h8-13H,7,14-15H2,1-6H3,(H,30,33).
What are the key properties of 2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate has a molecular weight of 564.47 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).