S2R

(1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

Created: 2022-06-23
Last modified:  2022-07-13

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count2
Bond Count50
Aromatic Bond Count12
2D diagram of S2R
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Chemical Component Summary

Name(1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{R},2~{R})-1-[[4-(cyclopropylcarbonylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid
FormulaC21 H20 N2 O4
Molecular Weight364.395
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O)C1CC1
SMILESCACTVS3.385OC(=O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)C4CC4)cc3
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)CC(C2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c3ccc(NC(=O)C4CC4)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)C[C@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O
InChIInChI1.06 InChI=1S/C21H20N2O4/c24-19(12-5-6-12)22-15-9-7-13(8-10-15)20(25)23-18-16-4-2-1-3-14(16)11-17(18)21(26)27/h1-4,7-10,12,17-18H,5-6,11H2,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m1/s1
InChIKeyInChI1.06 YTJWUPQJUKAHJM-MSOLQXFVSA-N

Related Resource References

Resource NameReference
PubChem 164513226