NSX
Summary
| Name: | N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-tyrosinamide |
| Formula: | C57 H64 N8 O6 |
| Formal charge: | 0 |
| Formula weight: | 957.168 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-tyrosinamide |
| OpenEye OEToolkits | 1.6.1 | (2S)-N-[(2R)-5-carbamimidamido-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(phenethylamino)propan-2-yl]amino]-1-oxo-pentan-2-yl]-2,6-bis[2-(4-phenylphenyl)ethanoylamino]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(NCCCCC(NC(=O)Cc2ccc(c1ccccc1)cc2)C(=O)NC(C(=O)NC(C(=O)NCCc3ccccc3)Cc4ccc(O)cc4)CCCNC(=[N@H])N)Cc6ccc(c5ccccc5)cc6 |
| SMILES_CANONICAL | CACTVS | 3.352 | NC(=N)NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(cc1)c2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NCCc6ccccc6 |
| SMILES | CACTVS | 3.352 | NC(=N)NCCC[CH](NC(=O)[CH](CCCCNC(=O)Cc1ccc(cc1)c2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4)C(=O)N[CH](Cc5ccc(O)cc5)C(=O)NCCc6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | [H]/N=C(\N)/NCCC[C@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)Cc3ccc(cc3)c4ccccc4)NC(=O)Cc5ccc(cc5)c6ccccc6 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=O)Cc3ccc(cc3)c4ccccc4)NC(=O)Cc5ccc(cc5)c6ccccc6 |
| InChI | InChI | 1.03 | InChI=1S/C57H64N8O6/c58-57(59)62-35-12-20-50(56(71)65-51(37-41-25-31-48(66)32-26-41)54(69)61-36-33-40-13-4-1-5-14-40)64-55(70)49(63-53(68)39-43-23-29-47(30-24-43)45-17-8-3-9-18-45)19-10-11-34-60-52(67)38-42-21-27-46(28-22-42)44-15-6-2-7-16-44/h1-9,13-18,21-32,49-51,66H,10-12,19-20,33-39H2,(H,60,67)(H,61,69)(H,63,68)(H,64,70)(H,65,71)(H4,58,59,62)/t49-,50+,51-/m0/s1 |
| InChIKey | InChI | 1.03 | IFVMSTPAHOWZAK-HLRAQNEOSA-N |
