359
Summary
| Name: | 3-[[3-[(2R)-3-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfonylamino)-3-oxo-propyl]-1H-indol-5-yl]oxymethyl]benzoic acid |
| Formula: | C34 H39 N7 O8 S |
| Formal charge: | 0 |
| Formula weight: | 705.781 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-[(3-carboxybenzyl)oxy]-N-(ethylsulfonyl)-D-tryptophyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide |
| OpenEye OEToolkits | 1.5.0 | 3-[[3-[(2R)-3-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfonylamino)-3-oxo-propyl]-1H-indol-5-yl]oxymethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc4c3cc(OCc2cc(C(=O)O)ccc2)ccc3nc4)CCC(=O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[S](=O)(=O)N[C@H](Cc1c[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc4ccc(cc4)C(N)=N |
| SMILES | CACTVS | 3.341 | CC[S](=O)(=O)N[CH](Cc1c[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc12)C(=O)N[CH](CCC(N)=O)C(=O)NCc4ccc(cc4)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](Cc2c[nH]c3c2cc(cc3)OCc4cccc(c4)C(=O)O)NS(=O)(=O)CC)\N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O)C(Cc2c[nH]c3c2cc(cc3)OCc4cccc(c4)C(=O)O)NS(=O)(=O)CC)N |
| InChI | InChI | 1.03 | InChI=1S/C34H39N7O8S/c1-2-50(47,48)41-29(33(44)40-28(12-13-30(35)42)32(43)39-17-20-6-8-22(9-7-20)31(36)37)15-24-18-38-27-11-10-25(16-26(24)27)49-19-21-4-3-5-23(14-21)34(45)46/h3-11,14,16,18,28-29,38,41H,2,12-13,15,17,19H2,1H3,(H2,35,42)(H3,36,37)(H,39,43)(H,40,44)(H,45,46)/t28-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | UDNWHSWDIIAZDA-URLMMPGGSA-N |
