TJO

(2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid

Created:	2022-07-25
Last modified:	2022-09-07

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1 entries where TJO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	77
Chiral Atom Count	2
Bond Count	80
Aromatic Bond Count	22

2D diagram of TJO

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Chemical Component Summary
Name	(2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[5-[[5-[[(1~{R})-1-(4-~{tert}-butylphenyl)ethyl]carbamoyl]-2,3-dimethyl-indol-1-yl]methyl]-2-chloranyl-phenoxy]propanoic acid
Formula	C₃₃ H₃₇ Cl N₂ O₄
Molecular Weight	561.111
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1ccc(cc1)C(C)NC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c1)c(C)c2C
SMILES	CACTVS	3.385	C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)O)Cl)C
Canonical SMILES	CACTVS	3.385	C[C@@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@H](C)C(=O)O)Cl)C
InChI	InChI	1.06	InChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m1/s1
InChIKey	InChI	1.06	NPMSSJHJPGMEJW-IFMALSPDSA-N

Related Resource References

Resource Name	Reference
PubChem	164889293

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