NSY
Summary
| Name: | N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide |
| Formula: | C57 H64 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 941.169 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-phenylalaninamide |
| OpenEye OEToolkits | 1.6.1 | (2S)-N-[(2R)-5-carbamimidamido-1-oxo-1-[[(2S)-1-oxo-1-(phenethylamino)-3-phenyl-propan-2-yl]amino]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)Cc4ccccc4)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](Cc5ccccc5)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](Cc5ccccc5)C(=O)NCCc6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | [H]/N=C(\N)/NCCC[C@H](C(=O)N[C@@H](Cc1ccccc1)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(Cc2ccccc2)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/C57H64N8O5/c58-57(59)62-36-15-25-50(56(70)65-51(38-42-18-7-2-8-19-42)54(68)61-37-34-41-16-5-1-6-17-41)64-55(69)49(63-53(67)40-44-28-32-48(33-29-44)46-22-11-4-12-23-46)24-13-14-35-60-52(66)39-43-26-30-47(31-27-43)45-20-9-3-10-21-45/h1-12,16-23,26-33,49-51H,13-15,24-25,34-40H2,(H,60,66)(H,61,68)(H,63,67)(H,64,69)(H,65,70)(H4,58,59,62)/t49-,50+,51-/m0/s1 |
| InChIKey | InChI | 1.03 | YLNSEFZQVOPLSQ-HLRAQNEOSA-N |
