339
Summary
| Name: | (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE |
| Formula: | C29 H45 Br N10 O5 S |
| Formal charge: | 0 |
| Formula weight: | 725.701 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[N~2~-{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-N~5~-carbamoyl-L-ornithyl-L-valyl-N~5~-(diaminomethyl)-L-ornithyl]-1,3-thiazole |
| OpenEye OEToolkits | 1.5.0 | (2S)-5-(aminocarbonylamino)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-N-[(2S)-1-[[(2S)-5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1nccs1)C(NC(=O)C(NC(=O)C(NC(=O)NC(c2ccc(Br)cc2)C)CCCNC(=O)N)C(C)C)CCCNC(N)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)N)C(=O)c2sccn2 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)[CH](CCCNC(N)=O)NC(=O)N[CH](C)c1ccc(Br)cc1)C(=O)N[CH](CCCNC(N)N)C(=O)c2sccn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)N[C@@H](CCCNC(N)N)C(=O)c1nccs1)NC(=O)[C@H](CCCNC(=O)N)NC(=O)N[C@H](C)c2ccc(cc2)Br |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NC(CCCNC(N)N)C(=O)c1nccs1)NC(=O)C(CCCNC(=O)N)NC(=O)NC(C)c2ccc(cc2)Br |
| InChI | InChI | 1.03 | InChI=1S/C29H45BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22,27,35H,4-7,12-13,31-32H2,1-3H3,(H,38,43)(H,40,42)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | HWZOXFNZLMNLSU-MNAPGUCWSA-N |
