0E7
Summary
| Name: | methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreonyl-L-phenylalaninate |
| Synonyms: | BMS-183507 |
| Formula: | C28 H38 N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 554.638 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreonyl-L-phenylalaninate |
| OpenEye OEToolkits | 1.7.0 | methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-(4-carbamimidamidobutanoylamino)-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)OC)Cc1ccccc1)C(O)C)Cc2ccccc2)CCCNC(=[N@H])N |
| InChI | InChI | 1.03 | InChI=1S/C28H38N6O6/c1-18(35)24(26(38)33-22(27(39)40-2)17-20-12-7-4-8-13-20)34-25(37)21(16-19-10-5-3-6-11-19)32-23(36)14-9-15-31-28(29)30/h3-8,10-13,18,21-22,24,35H,9,14-17H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)(H4,29,30,31)/t18-,21-,22-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | QKSIUCFYHKTUCL-CKLTXHEASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(N)=N)[C@H](C)O |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)CCCNC(N)=N)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(\N)/NCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.7.5 | CC(C(C(=O)NC(Cc1ccccc1)C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)CCCNC(=N)N)O |
