PRD_002270
Summary
| Name: | N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide |
| Formula: | C28 H44 N8 O5 |
| Fomular weight: | 572.7 |
| Component type: | peptide-like |
| Polymer sequences: | NMM, ABA, 9BP, PG9 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(3~{R},6~{S},9~{S},12~{R})-6-ethyl-12-methyl-9-[3-[(~{N}-methylcarbamimidoyl)amino]propyl]-2,5,8,11-tetrakis(oxidanylidene)-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN/C(NCCCC1NC(=O)C(C)(NC(=O)C(C)C)CCNC(C(NC(C(NC1=O)CC)=O)c2ccccc2)=O)=N |
| InChI | InChI | 1.06 | InChI=1S/C28H44N8O5/c1-6-19-23(38)35-21(18-11-8-7-9-12-18)25(40)31-16-14-28(4,36-22(37)17(2)3)26(41)34-20(24(39)33-19)13-10-15-32-27(29)30-5/h7-9,11-12,17,19-21H,6,10,13-16H2,1-5H3,(H,31,40)(H,33,39)(H,34,41)(H,35,38)(H,36,37)(H3,29,30,32)/t19-,20-,21+,28+/m0/s1 |
| InChIKey | InChI | 1.06 | ZAIPJVQTYUSDTG-LDFBIXNTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@@](C)(CCNC(=O)[C@H](NC1=O)c2ccccc2)NC(=O)C(C)C |
| SMILES | CACTVS | 3.385 | CC[CH]1NC(=O)[CH](CCCNC(=N)NC)NC(=O)[C](C)(CCNC(=O)[CH](NC1=O)c2ccccc2)NC(=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/NC)\NCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC[C@@](C(=O)N1)(C)NC(=O)C(C)C)c2ccccc2)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCCNC(=N)NC)(C)NC(=O)C(C)C)c2ccccc2 |
