7LW
Summary
| Name: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone |
| Formula: | C37 H43 Cl2 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 756.738 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C37H43Cl2N5O6S/c1-43-17-5-16-40-27(18-24-8-12-29(13-9-24)51(2,49)50)21-34(45)42-32-15-11-26-6-3-4-7-33(26)44(37(32)48)23-35(46)41-28(22-36(43)47)19-25-10-14-30(38)31(39)20-25/h3-4,6-10,12-14,20,27-28,32,40H,5,11,15-19,21-23H2,1-2H3,(H,41,46)(H,42,45)/t27-,28+,32-/m0/s1 |
| InChIKey | InChI | 1.03 | FBRYDBXOEZYXPV-NGKQEFFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](CC1=O)Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CN1CCCN[CH](CC(=O)N[CH]2CCc3ccccc3[N](CC(=O)N[CH](CC1=O)Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3N(C2=O)CC(=O)N[C@@H](CC1=O)Cc4ccc(c(c4)Cl)Cl)Cc5ccc(cc5)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCCNC(CC(=O)NC2CCc3ccccc3N(C2=O)CC(=O)NC(CC1=O)Cc4ccc(c(c4)Cl)Cl)Cc5ccc(cc5)S(=O)(=O)C |
