QRU

(1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

Created: 2022-06-14
Last modified:  2022-07-06

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count2
Bond Count53
Aromatic Bond Count12
2D diagram of QRU
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Chemical Component Summary

Name(1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{R},2~{R})-1-[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid
FormulaC21 H21 N3 O5
Molecular Weight395.409
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
SMILESCACTVS3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3
SMILESOpenEye OEToolkits2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
InChIInChI1.03 InChI=1S/C21H21N3O5/c25-17-3-1-2-14-15(17)10-16(20(27)28)18(14)24-19(26)11-4-6-12(7-5-11)22-21(29)23-13-8-9-13/h1-7,13,16,18,25H,8-10H2,(H,24,26)(H,27,28)(H2,22,23,29)/t16-,18+/m1/s1
InChIKeyInChI1.03 HULQKGAWTDMSSA-AEFFLSMTSA-N

Related Resource References

Resource NameReference
PubChem 164513220