PRD_000898
Summary
| Name: | METHYL (2S)-1-[(2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-AMINO-3-OXOPROPYL)-2,13-DIBENZYL-12,22-DIHYDROXY-3,5,17-TRIMETHYL-8-(2-METHYLPROPYL)-4,7,10,15,18,21-HEXAOXO-19-(PROPAN-2-YL)-3,6,9,14,17,20-HEXAAZATRICOSAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE (NON-PREFERRED NAME) |
| Formula: | C50 H74 N8 O12 |
| Fomular weight: | 979.169 |
| Component type: | peptide-like |
| Polymer sequences: | 2OP, VAL, GNC, PSA, LEU, ALA, ZAE, PLJ |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000382 |
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (2R)-1-[(2S,5R,8S,12R,13R,16R,19S,22R)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-3,5,17-trimethyl-8-(2-methylpropyl)-4,7,10,15,18,21-hexaoxo-19-(propan-2-yl)-3,6,9,14,17,20-hexaazatricosan-1-oyl]pyrrolidine-2-carboxylate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-azanyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-oxidanylpropanoyl]amino]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)C(O)C)C(C)C)C)CCC(=O)N)Cc2ccccc2)CC(C)C)C)C)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C50H74N8O12/c1-29(2)25-36(45(64)52-31(5)47(66)57(8)39(27-34-19-14-11-15-20-34)48(67)58-24-16-21-38(58)50(69)70-9)53-42(62)28-40(60)35(26-33-17-12-10-13-18-33)54-46(65)37(22-23-41(51)61)56(7)49(68)43(30(3)4)55-44(63)32(6)59/h10-15,17-20,29-32,35-40,43,59-60H,16,21-28H2,1-9H3,(H2,51,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31?,32-,35?,36+,37-,38-,39+,40-,43+/m1/s1 |
| InChIKey | InChI | 1.03 | WFMVRFNXMBGKEW-HTPKBZSUSA-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)[C@H](C)O)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)[CH](C)O)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)[C@H](C)O)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)C(C)O)O |
