2CE
Summary
| Name: | N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE |
| Formula: | C24 H31 Cl N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 551.058 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{2-[2-(2-amino-2-oxoethoxy)ethoxy]ethyl}-4-carbamimidamido-Nalpha-{[(4-chlorophenyl)sulfanyl]acetyl}-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[2-[2-(2-amino-2-oxo-ethoxy)ethoxy]ethyl]-3-(4-carbamimidamidophenyl)-2-[2-(4-chlorophenyl)sulfanylethanoylamino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc2ccc(SCC(=O)NC(C(=O)NCCOCCOCC(=O)N)Cc1ccc(NC(=[N@H])N)cc1)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(=O)NCCOCCOCC(N)=O)cc1 |
| SMILES | CACTVS | 3.341 | NC(=N)Nc1ccc(C[CH](NC(=O)CSc2ccc(Cl)cc2)C(=O)NCCOCCOCC(N)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\N)/Nc1ccc(cc1)C[C@@H](C(=O)NCCOCCOCC(=O)N)NC(=O)CSc2ccc(cc2)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)Nc1ccc(cc1)CC(C(=O)NCCOCCOCC(=O)N)NC(=O)CSc2ccc(cc2)Cl |
| InChI | InChI | 1.03 | InChI=1S/C24H31ClN6O5S/c25-17-3-7-19(8-4-17)37-15-22(33)31-20(13-16-1-5-18(6-2-16)30-24(27)28)23(34)29-9-10-35-11-12-36-14-21(26)32/h1-8,20H,9-15H2,(H2,26,32)(H,29,34)(H,31,33)(H4,27,28,30)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | SUVIJSGBAJVXMV-FQEVSTJZSA-N |
