PRD_000893
Summary
| Name: | METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-15-(3-[METHYL(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-8-(2-METHYLPROPYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE |
| Formula: | C54 H69 N7 O11 S |
| Fomular weight: | 1024.231 |
| Component type: | peptide-like |
| Polymer sequences: | QSC, ZSC, 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 (2S)-1-[(2S,5R,8S,12R,13S)-2,13-dibenzyl-12-hydroxy-3,5-dimethyl-15-(3-[methyl(methylsulfonyl)amino]-5-{[(1R)-1-phenylethyl]carbamoyl}phenyl)-8-(2-methylpropyl)-4,7,10,15-tetraoxo-3,6,9,14-tetraazapentadecan-1-oyl]pyrrolidine-2-carboxylate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | methyl (2S)-1-[(2R)-2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(3S,4S)-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]-3-oxidanyl-5-phenyl-pentanoyl]amino]pentanoyl]amino]propanoyl]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)c3cc(C(=O)NC(c2ccccc2)C)cc(N(C)S(=O)(=O)C)c3)Cc4ccccc4)CC(C)C)C)C)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C54H69N7O11S/c1-34(2)27-44(51(66)56-36(4)52(67)59(5)46(29-38-21-14-10-15-22-38)53(68)61-26-18-25-45(61)54(69)72-7)57-48(63)33-47(62)43(28-37-19-12-9-13-20-37)58-50(65)41-30-40(31-42(32-41)60(6)73(8,70)71)49(64)55-35(3)39-23-16-11-17-24-39/h9-17,19-24,30-32,34-36,43-47,62H,18,25-29,33H2,1-8H3,(H,55,64)(H,56,66)(H,57,63)(H,58,65)/t35-,36?,43+,44+,45+,46+,47?/m1/s1 |
| InChIKey | InChI | 1.03 | BYPTUSJUZLWKPS-KQAAPZOOSA-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)c4cc(cc(c4)C(=O)N[C@H](C)c5ccccc5)N(C)[S](C)(=O)=O |
| 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)c4cc(cc(c4)C(=O)N[CH](C)c5ccccc5)N(C)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc4ccccc4)C(=O)N5CCC[C@H]5C(=O)OC)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)c4cc(cc(c4)N(C)S(=O)(=O)C)C(=O)NC(C)c5ccccc5)O |
