PI0
Summary
| Name: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide |
| Formula: | C26 H36 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 544.666 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(benzylsulfonyl)-D-isoleucyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCC(=O)N)C(C)CC)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES | CACTVS | 3.341 | CC[CH](C)[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N[CH](CCC(N)=O)C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]([C@H](C)CC)NS(=O)(=O)Cc2ccccc2)\N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NS(=O)(=O)Cc2ccccc2)N |
| InChI | InChI | 1.03 | InChI=1S/C26H36N6O5S/c1-3-17(2)23(32-38(36,37)16-19-7-5-4-6-8-19)26(35)31-21(13-14-22(27)33)25(34)30-15-18-9-11-20(12-10-18)24(28)29/h4-12,17,21,23,32H,3,13-16H2,1-2H3,(H2,27,33)(H3,28,29)(H,30,34)(H,31,35)/t17-,21+,23-/m1/s1 |
| InChIKey | InChI | 1.03 | RKXCEYZSZWJMTQ-FRGLQRNOSA-N |
