X38
Summary
| Name: | (4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid |
| Formula: | C26 H31 N5 O10 S |
| Formal charge: | 0 |
| Formula weight: | 605.617 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-5-azanyl-4-[1,3-bis(oxidanylidene)-4-[2-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethoxy]ethylamino]isoindol-2-yl]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCNc1cccc2C(=O)N(C(=O)c21)C(CCC(=O)O)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C26H31N5O10S/c27-23(34)20(8-9-21(32)33)31-25(36)18-2-1-3-19(22(18)26(31)37)29-10-12-40-14-15-41-13-11-30-24(35)16-4-6-17(7-5-16)42(28,38)39/h1-7,20,29H,8-15H2,(H2,27,34)(H,30,35)(H,32,33)(H2,28,38,39)/t20-/m0/s1 |
| InChIKey | InChI | 1.06 | WPQDVFZMJJMLNI-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@H](CCC(O)=O)N1C(=O)c2cccc(NCCOCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1=O |
| SMILES | CACTVS | 3.385 | NC(=O)[CH](CCC(O)=O)N1C(=O)c2cccc(NCCOCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)NCCOCCOCCNC(=O)c3ccc(cc3)S(=O)(=O)N)C(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)NCCOCCOCCNC(=O)c3ccc(cc3)S(=O)(=O)N)C(=O)N(C2=O)C(CCC(=O)O)C(=O)N |
