QKL
Summary
| Name: | (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C21 H21 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 379.409 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S})-1-[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H21N3O4/c25-19(12-5-7-14(8-6-12)22-21(28)23-15-9-10-15)24-18-16-4-2-1-3-13(16)11-17(18)20(26)27/h1-8,15,17-18H,9-11H2,(H,24,25)(H,26,27)(H2,22,23,28)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | PQRRGZUIGKDGBP-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1Cc2ccccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC(C2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O |
