YIL
Summary
| Name: | N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide |
| Formula: | C30 H41 N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 611.755 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[2-[3-(acetamidomethyl)phenyl]ethanoylamino]-~{N}-[(2~{S})-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-bis(oxidanyl)pentan-2-yl]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NCc1cccc(c1)CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(O)(O)c1nc2ccccc2s1 |
| InChI | InChI | 1.06 | InChI=1S/C30H41N7O5S/c1-18(2)14-23(35-26(39)16-20-8-6-9-21(15-20)17-34-19(3)38)27(40)37-25(12-7-13-33-29(31)32)30(41,42)28-36-22-10-4-5-11-24(22)43-28/h4-6,8-11,15,18,23,25,41-42H,7,12-14,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,37,40)(H4,31,32,33)/t23-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | PJRWAYIGCZNXHI-ZCYQVOJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)Cc1cccc(CNC(C)=O)c1)C(=O)N[C@@H](CCCNC(N)=N)C(O)(O)c2sc3ccccc3n2 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)Cc1cccc(CNC(C)=O)c1)C(=O)N[CH](CCCNC(N)=N)C(O)(O)c2sc3ccccc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCCC[C@@H](C(c1nc2ccccc2s1)(O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc3cccc(c3)CNC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CCCNC(=N)N)C(c1nc2ccccc2s1)(O)O)NC(=O)Cc3cccc(c3)CNC(=O)C |
