IZF
Summary
| Name: | METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO)PENTYL]OXY}-6-HYDROXYBENZOATE |
| Formula: | C31 H34 Cl N3 O10 S2 |
| Formal charge: | 0 |
| Formula weight: | 708.199 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl 2-{[5-({3-chloro-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-N-(phenylsulfonyl)-L-phenylalanyl}amino)pentyl]oxy}-6-hydroxybenzoate |
| OpenEye OEToolkits | 1.5.0 | methyl 2-[5-[[(2S)-3-[3-chloro-4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]-2-(phenylsulfonylamino)propanoyl]amino]pentoxy]-6-hydroxy-benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4NS(=O)(=O)C(c1ccc(cc1Cl)CC(C(=O)NCCCCCOc2cccc(O)c2C(=O)OC)NS(=O)(=O)c3ccccc3)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)c1c(O)cccc1OCCCCCNC(=O)[C@H](Cc2ccc([C@@H]3CC(=O)N[S]3(=O)=O)c(Cl)c2)N[S](=O)(=O)c4ccccc4 |
| SMILES | CACTVS | 3.341 | COC(=O)c1c(O)cccc1OCCCCCNC(=O)[CH](Cc2ccc([CH]3CC(=O)N[S]3(=O)=O)c(Cl)c2)N[S](=O)(=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COC(=O)c1c(cccc1OCCCCCNC(=O)[C@H](Cc2ccc(c(c2)Cl)[C@@H]3CC(=O)NS3(=O)=O)NS(=O)(=O)c4ccccc4)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COC(=O)c1c(cccc1OCCCCCNC(=O)C(Cc2ccc(c(c2)Cl)C3CC(=O)NS3(=O)=O)NS(=O)(=O)c4ccccc4)O |
| InChI | InChI | 1.03 | InChI=1S/C31H34ClN3O10S2/c1-44-31(39)29-25(36)11-8-12-26(29)45-16-7-3-6-15-33-30(38)24(34-46(40,41)21-9-4-2-5-10-21)18-20-13-14-22(23(32)17-20)27-19-28(37)35-47(27,42)43/h2,4-5,8-14,17,24,27,34,36H,3,6-7,15-16,18-19H2,1H3,(H,33,38)(H,35,37)/t24-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | LZJDVHWALQMKBR-IGKIAQTJSA-N |
