R5K
Summary
| Name: | N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide |
| Formula: | C26 H40 Cl N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 534.094 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}'-[(3~{R})-1-[2-(5-carbamimidamidopentanoylamino)ethyl]-1-azaspiro[5.5]undecan-3-yl]-~{N}-(4-chlorophenyl)ethanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)NC(=O)C(=O)NC1CCC2(CCCCC2)N(C1)CCNC(=O)CCCCNC(=N)N |
| InChI | InChI | 1.06 | InChI=1S/C26H40ClN7O3/c27-19-7-9-20(10-8-19)32-23(36)24(37)33-21-11-14-26(12-3-1-4-13-26)34(18-21)17-16-30-22(35)6-2-5-15-31-25(28)29/h7-10,21H,1-6,11-18H2,(H,30,35)(H,32,36)(H,33,37)(H4,28,29,31)/t21-/m1/s1 |
| InChIKey | InChI | 1.06 | CGZSMDJLUHVSDB-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCCCC(=O)NCCN1C[C@@H](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | NC(=N)NCCCCC(=O)NCCN1C[CH](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCCCCC(=O)NCCN1C[C@@H](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1NC(=O)C(=O)NC2CCC3(CCCCC3)N(C2)CCNC(=O)CCCCNC(=N)N)Cl |
