L6U
Summary
| Name: | (2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide |
| Formula: | C28 H34 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 538.658 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[2-[(2,4-dimethoxyphenyl)methylamino]ethanoylamino]-2-thiophen-2-yl-ethanoyl]amino]-~{N}-methyl-4-phenyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(c1cccs1)C(=O)NC(CCc1ccccc1)C(=O)NC)CNCc1ccc(OC)cc1OC |
| InChI | InChI | 1.03 | InChI=1S/C28H34N4O5S/c1-29-27(34)22(14-11-19-8-5-4-6-9-19)31-28(35)26(24-10-7-15-38-24)32-25(33)18-30-17-20-12-13-21(36-2)16-23(20)37-3/h4-10,12-13,15-16,22,26,30H,11,14,17-18H2,1-3H3,(H,29,34)(H,31,35)(H,32,33)/t22-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | TUQBDKJHGPFTTD-BKMJKUGQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc2ccc(OC)cc2OC)c3sccc3 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](CCc1ccccc1)NC(=O)[CH](NC(=O)CNCc2ccc(OC)cc2OC)c3sccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](c2cccs2)NC(=O)CNCc3ccc(cc3OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)C(CCc1ccccc1)NC(=O)C(c2cccs2)NC(=O)CNCc3ccc(cc3OC)OC |
