C3A
Summary
| Name: | ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE |
| Formula: | C31 H35 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 557.64 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | prop-2-en-1-yl {(1R)-1-({5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl}carbonyl)-3-[(3R)-pyrrolidin-3-yl]propyl}carbamate |
| OpenEye OEToolkits | 1.5.0 | prop-2-enyl N-[(2R)-1-[5-[[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxo-4-[(3R)-pyrrolidin-3-yl]butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1nc(on1)Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OC\C=C)CCC5CCNC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | C=CCOC(=O)N[C@H](CC[C@@H]1CCNC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2 |
| SMILES | CACTVS | 3.341 | C=CCOC(=O)N[CH](CC[CH]1CCNC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C=CCOC(=O)N[C@H](CC[C@@H]1CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | C=CCOC(=O)NC(CCC1CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4 |
| InChI | InChI | 1.03 | InChI=1S/C31H35N5O5/c1-2-15-40-31(39)34-26(12-9-21-13-14-32-19-21)28(37)29-35-27(41-36-29)16-20-7-10-22(11-8-20)30(38)33-25-17-23-5-3-4-6-24(23)18-25/h2-8,10-11,21,25-26,32H,1,9,12-19H2,(H,33,38)(H,34,39)/t21-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | YCRRSNQAJBEKFO-QFQXNSOFSA-N |
