ARQ
Summary
| Name: | BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM |
| Formula: | C30 H38 N3 O4 |
| Formal charge: | 1 |
| Formula weight: | 504.64 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R)-1-benzyl-1-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-1-methyl-2-(phenylcarbonyl)diazanium |
| OpenEye OEToolkits | 1.5.0 | (R)-benzamido-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butyl]-methyl-(phenylmethyl)azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)C[N+](NC(=O)c2ccccc2)(Cc3ccccc3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3 |
| SMILES | CACTVS | 3.341 | CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)C[N+](C)(Cc2ccccc2)NC(=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(C[N+](C)(Cc2ccccc2)NC(=O)c3ccccc3)O |
| InChI | InChI | 1.03 | InChI=1S/C30H37N3O4/c1-30(2,3)37-29(36)31-26(20-23-14-8-5-9-15-23)27(34)22-33(4,21-24-16-10-6-11-17-24)32-28(35)25-18-12-7-13-19-25/h5-19,26-27,34H,20-22H2,1-4H3,(H-,31,32,35,36)/p+1/t26-,27-,33+/m0/s1 |
| InChIKey | InChI | 1.03 | KTCIZECZUWZDHY-ZTMGNVKNSA-O |
