GI9
Summary
| Name: | tert-butyl (2S)-6-azanyl-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate |
| Synonyms: | L-054,52 |
| Formula: | C35 H47 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 645.792 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl (2~{S})-6-azanyl-2-[[(2~{R},3~{S})-3-(1~{H}-indol-3-yl)-2-[[4-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H47N7O5/c1-22(25-21-37-26-12-6-5-11-24(25)26)30(31(43)38-28(14-9-10-18-36)32(44)47-35(2,3)4)40-33(45)41-19-16-23(17-20-41)42-29-15-8-7-13-27(29)39-34(42)46/h5-8,11-13,15,21-23,28,30,37H,9-10,14,16-20,36H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t22-,28-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | WFCIXKAZBUIFTR-PKIMSIDOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]([C@@H](NC(=O)N1CCC(CC1)N2C(=O)Nc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)c4c[nH]c5ccccc45 |
| SMILES | CACTVS | 3.385 | C[CH]([CH](NC(=O)N1CCC(CC1)N2C(=O)Nc3ccccc23)C(=O)N[CH](CCCCN)C(=O)OC(C)(C)C)c4c[nH]c5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1c[nH]c2c1cccc2)[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4c5ccccc5NC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c[nH]c2c1cccc2)C(C(=O)NC(CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4c5ccccc5NC4=O |
