F17
Summary
| Name: | N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHENYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE |
| Synonyms: | ISOTHIAZOLIDANONE ANALOGUE |
| Formula: | C32 H29 N5 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 691.731 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{[4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-yl)phenyl]acetyl}-L-phenylalanyl-4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-yl)-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethanoylamino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5C=C(c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)N)Cc3ccc(C2=CC(=O)NS2(=O)=O)cc3)Cc4ccccc4)S(=O)(=O)N5 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)N[S]2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(cc4)C5=CC(=O)N[S]5(=O)=O |
| SMILES | CACTVS | 3.341 | NC(=O)[CH](Cc1ccc(cc1)C2=CC(=O)N[S]2(=O)=O)NC(=O)[CH](Cc3ccccc3)NC(=O)Cc4ccc(cc4)C5=CC(=O)N[S]5(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)C3=CC(=O)NS3(=O)=O)C(=O)N)NC(=O)Cc4ccc(cc4)C5=CC(=O)NS5(=O)=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)C3=CC(=O)NS3(=O)=O)C(=O)N)NC(=O)Cc4ccc(cc4)C5=CC(=O)NS5(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C32H29N5O9S2/c33-31(41)24(14-20-6-10-22(11-7-20)26-17-29(39)36-47(26,43)44)35-32(42)25(15-19-4-2-1-3-5-19)34-28(38)16-21-8-12-23(13-9-21)27-18-30(40)37-48(27,45)46/h1-13,17-18,24-25H,14-16H2,(H2,33,41)(H,34,38)(H,35,42)(H,36,39)(H,37,40)/t24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | UFODMKCMIALWNE-DQEYMECFSA-N |
