InChI=1/2C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5;1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5/h2*6-9H,1-5H3,(H,17,18,20)

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Inherent Properties, Identifiers and References

ChemSpider ID:	10619042
Empirical Formula:	C₃₂H₄₀N₄O₆
Molecular Weight:	576.6832
Nominal Mass:	576 Da
Average Mass:	576.6832 Da
Monoisotopic Mass:	576.294785 Da

Systematic Name:

methyl 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-4-methyl-benzoate; methyl 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-methyl-benzoate

SMILES:

COC(=O)c1cc(C)ccc1C=2NC(=O)C(C)(N=2)C(C)C.COC(=O)c1ccc(C)cc1C=2NC(=O)C(C)(N=2)C(C)C

InChI:

InChI=1/2C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5;1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5/h2*6-9H,1-5H3,(H,17,18,20)

InChIKey:

WXUNXXKSYBUHMK-UHFFFAOYAB

Associated Data Sources and Commercial Suppliers

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-4(or 5)-methylbenzoic acid methyl ester

81405-85-8 [RN]

Assert

Assert 300

Dagger

Dagger G

Imazamethabenz-methyl

methyl 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-4(or 5)-methylbenzoate

reaction mixture of methyl 6-[(RS)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate and methyl 2-[(RS)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluate

T5MV DN CHJ CY1&1 C1 ER D1 BVO1 +T5MV DN CHJ CY1&1 C1 ER C1 FVO1 [WLN]

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 6.05	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	6.05	ACD/LogD (pH 7.4):	6.05
ACD/BCF (pH 5.5):	23130.39	ACD/BCF (pH 7.4):	23132.93
ACD/KOC (pH 5.5):	46279.49	ACD/KOC (pH 7.4):	46284.57
#H bond acceptors:	10	#H bond donors:	2
#Freely Rotating Bonds:	8	Polar Surface Area:	135.52 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	358.9 °C	Enthalpy of Vaporization:	98.44 kJ/mol
Boiling Point:	669.9 °C at 760 mmHg	Vapour Pressure:	8.27E-18 mmHg at 25°C

SimBioSys LASSO

Descriptors: 0, 0, 0, 1, 0, 0, 0, 5, 1, 0, 0, 0, 13, 3, 3, 0, 8, 4, 2, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

Feedback

Date	Severity	Status	Feedback
5/18/2008 5:01:18 AM	Low	Acknowledged	Please check structure on the eastern side. Probably this structure should be cleaned. It seems to be a constitutional isomer? Verdict: Acknowledged. I can clean the structure online but it doesn't seem to update. Will submit bug report.
5/17/2008 6:11:09 AM	Normal	Fixed	Thumbnail. Structure appears twice. Probably not dimer. Verdict: I will discuss with the depositor to confirm one or two structures 05/16/08 ChemSpiderman Depositors comments: "This material is commercialised as a mixture. The product is produced as a mixture of isomers, thus two (related) structures are appropriate I've added some data as well, and Wiswesser Line Notations. The Product name Assert is sold as a 300 g/l formulation, thus Assert 300. It is the same for Dagger and Dagger G where the G just stands for granules, ie it is a granular formulation." 05/17/08 ChemSpiderman