T3H
Summary
Name: | (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide |
Formula: | C25 H30 N10 O |
Formal charge: | 0 |
Formula weight: | 486.572 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C25H30N10O/c1-26-25(27-2)30-17-7-9-18(10-8-17)35-12-4-5-21(35)24(36)28-14-16-6-11-19-20(13-16)32-23(31-19)22-15-29-33-34(22)3/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,28,36)(H,31,32)(H2,26,27,30)/t21-/m0/s1 |
InChIKey | InChI | 1.03 | MXOKQNYTQUSCFY-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(Nc1ccc(cc1)N2CCC[C@H]2C(=O)NCc3ccc4[nH]c(nc4c3)c5cnnn5C)=NC |
SMILES | CACTVS | 3.385 | CNC(Nc1ccc(cc1)N2CCC[CH]2C(=O)NCc3ccc4[nH]c(nc4c3)c5cnnn5C)=NC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN/C(=N\C)/Nc1ccc(cc1)N2CCC[C@H]2C(=O)NCc3ccc4c(c3)nc([nH]4)c5cnnn5C |
SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=NC)Nc1ccc(cc1)N2CCCC2C(=O)NCc3ccc4c(c3)nc([nH]4)c5cnnn5C |