SNA
Summary
| Name: | N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLCARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYL}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAMINO}-SUCCINAMIC ACID |
| Formula: | C32 H41 F4 N5 O13 P2 S |
| Formal charge: | 0 |
| Formula weight: | 873.7 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({4-[difluoro(phosphono)methyl]phenyl}acetyl)-L-alpha-aspartyl-N-(6-{[2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino}-6-oxohexyl)-4-[difluoro(phosphono)methyl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | 4-[[(2S)-1-[[6-[[(2S)-1-amino-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexyl]amino]-3-[4-(difluoro-phosphono-methyl)phenyl]-1-oxo-propan-2-yl]amino]-3-[2-[4-(difluoro-phosphono-methyl)phenyl]ethanoylamino]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NCCCCCC(=O)NC(C(=O)N)CS)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)CC(=O)O)P(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)C(CS)NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc2ccc(cc2)C(F)(F)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | NC(=O)C(CS)NC(=O)CCCCCNC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)Cc2ccc(cc2)C(F)(F)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[C@@H](C(=O)NCCCCCC(=O)N[C@H](CS)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(C(=O)NCCCCCC(=O)NC(CS)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23?,24?/m0/s1 |
| InChIKey | InChI | 1.03 | JNKZDIBIDJQPGC-BOMBAVFCSA-N |
