PI8
Summary
| Name: | N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE |
| Synonyms: | MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8 |
| Formula: | C41 H54 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 698.891 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-{[(10S,13S)-10-[(1S)-1-methylpropyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]amino}pentanamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2R,4S)-5-[[(3S,6S)-6-[(2S)-butan-2-yl]-4,7-dioxo-14-oxa-5,8-diazabicyclo[13.2.2]nonadeca-1(18),15(19),16-trien-3-yl]amino]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(phenylmethyl)pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CNC5C(=O)NC(C(=O)NCCCCCOc4ccc(cc4)C5)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 |
| SMILES | CACTVS | 3.341 | CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCCCNC1=O)cc2)NC[CH](O)C[CH](Cc3ccccc3)C(=O)N[CH]4[CH](O)Cc5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)[C@H]1C(=O)NCCCCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC[C@H](C[C@@H](Cc3ccccc3)C(=O)N[C@H]4c5ccccc5C[C@H]4O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C1C(=O)NCCCCCOc2ccc(cc2)CC(C(=O)N1)NCC(CC(Cc3ccccc3)C(=O)NC4c5ccccc5CC4O)O |
| InChI | InChI | 1.03 | InChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27-,31+,32-,35-,36+,37-,38-/m0/s1 |
| InChIKey | InChI | 1.03 | ZXUOAWXMXWTRGE-ZKQACQBYSA-N |
