8VS
Summary
| Name: | 4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide |
| Formula: | C34 H39 Br N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 647.602 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.6 | 4-[(2~{S})-3-[[(2~{S})-3-(3-bromophenyl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{R})-2-cyclohexyl-2-phenyl-ethanoyl]amino]-3-oxidanylidene-propyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C(C(c1ccccc1)C2CCCCC2)=O)C(C(=O)NC(C(=O)NC)Cc3cc(ccc3)Br)Cc4ccc(cc4)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C34H39BrN4O4/c1-37-32(41)28(21-23-9-8-14-27(35)19-23)38-33(42)29(20-22-15-17-26(18-16-22)31(36)40)39-34(43)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,28-30H,3,6-7,12-13,20-21H2,1H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | MZHSBVCCCRUZKX-DTXPUJKBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)[C@H](Cc2ccc(cc2)C(N)=O)NC(=O)[C@H](C3CCCCC3)c4ccccc4 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](Cc1cccc(Br)c1)NC(=O)[CH](Cc2ccc(cc2)C(N)=O)NC(=O)[CH](C3CCCCC3)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNC(=O)[C@H](Cc1cccc(c1)Br)NC(=O)[C@H](Cc2ccc(cc2)C(=O)N)NC(=O)[C@@H](c3ccccc3)C4CCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CNC(=O)C(Cc1cccc(c1)Br)NC(=O)C(Cc2ccc(cc2)C(=O)N)NC(=O)C(c3ccccc3)C4CCCCC4 |
