TBH
Summary
| Name: | 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID |
| Synonyms: | PNU177836 |
| Formula: | C31 H47 N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 605.72 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-[(2S,3R)-2-{[(1S,2S)-2-{[(S)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-(carboxymethyloxy)-5-[(2S,3R)-3-hydroxy-2-[[(1S,2S)-1-hydroxy-2-[[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-phenyl-propyl]amino]-3-(pentylamino)propyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1cc(ccc1OCC(=O)O)CC(NC(O)C(NC(O)OC(C)(C)C)Cc2ccccc2)C(O)NCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCN[C@H](O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)N[C@@H](O)[C@H](Cc2ccccc2)N[C@@H](O)OC(C)(C)C |
| SMILES | CACTVS | 3.341 | CCCCCN[CH](O)[CH](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)N[CH](O)[CH](Cc2ccccc2)N[CH](O)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCN[C@@H]([C@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)N[C@H]([C@H](Cc2ccccc2)N[C@@H](O)OC(C)(C)C)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCNC(C(Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(C(Cc2ccccc2)NC(O)OC(C)(C)C)O)O |
| InChI | InChI | 1.03 | InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | WVFJFYADATXBBE-JIFQQKSFSA-N |
