PRD_000892
Summary
| Name: | METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE |
| Formula: | C52 H78 N8 O12 |
| Fomular weight: | 1007.222 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, VAL, GNC, PSA, LEU, ALA, ZAE, PDW |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000382 |
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (2R)-1-[(6S,9R,12R,13R,17S,20R,23R)-9-(3-amino-3-oxopropyl)-12,23-dibenzyl-13-hydroxy-2,2,8,20,22-pentamethyl-17-(2-methylpropyl)-4,7,10,15,18,21,24-heptaoxo-6-(propan-2-yl)-3-oxa-5,8,11,16,19,22-hexaazatetracosan-24-yl]pyrrolidine-2-carboxylate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | methyl (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-azanyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-5-phenyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]-methyl-amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1C(C(=O)OC)CCC1)C(N(C(=O)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C)CCC(=O)N)Cc2ccccc2)CC(C)C)C)C)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C52H78N8O12/c1-31(2)27-37(45(64)54-33(5)47(66)59(10)40(29-35-21-16-13-17-22-35)48(67)60-26-18-23-39(60)50(69)71-11)55-43(63)30-41(61)36(28-34-19-14-12-15-20-34)56-46(65)38(24-25-42(53)62)58(9)49(68)44(32(3)4)57-51(70)72-52(6,7)8/h12-17,19-22,31-33,36-41,44,61H,18,23-30H2,1-11H3,(H2,53,62)(H,54,64)(H,55,63)(H,56,65)(H,57,70)/t33?,36?,37-,38+,39+,40+,41+,44-/m0/s1 |
| InChIKey | InChI | 1.03 | OCAGLXMEXWSQMK-UNFLAIAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C |
| SMILES | CACTVS | 3.370 | COC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)N(C)C(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)C[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](CCC(N)=O)N(C)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N2CCC[C@@H]2C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C)C(=O)N(C)C(Cc1ccccc1)C(=O)N2CCCC2C(=O)OC)NC(=O)CC(C(Cc3ccccc3)NC(=O)C(CCC(=O)N)N(C)C(=O)C(C(C)C)NC(=O)OC(C)(C)C)O |
