7IT
Summary
| Name: | N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide |
| Formula: | C25 H32 Cl F N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 535.011 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}'-[(1~{R},2~{R},3~{S})-3-[(3~{S})-3,4-bis(oxidanyl)butyl]-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2C(CCC(O)CO)C1CNC(=N)N)CNC |
| InChI | InChI | 1.03 | InChI=1S/C25H32ClFN6O4/c1-30-10-13-2-5-17-18(8-13)16(6-4-15(35)12-34)19(11-31-25(28)29)22(17)33-24(37)23(36)32-14-3-7-20(26)21(27)9-14/h2-3,5,7-9,15-16,19,22,30,34-35H,4,6,10-12H2,1H3,(H,32,36)(H,33,37)(H4,28,29,31)/t15-,16+,19-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | FZJJRAXEHQBZEC-BXYJTDFISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)[C@H](CC[C@H](O)CO)c2c1 |
| SMILES | CACTVS | 3.385 | CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)[CH](CC[CH](O)CO)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NC[C@H]1[C@@H](c2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC)CC[C@@H](CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNCc1ccc2c(c1)C(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)CCC(CO)O |
