LXT
Summary
| Name: | (2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenylbutanamide |
| Formula: | C38 H44 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 604.781 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-N-[(2S)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxo-4-phenylbutan-2-yl]-4-phenylbutanamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[[(2S)-2-azanyl-4-phenyl-butanoyl]amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenyl-butan-2-yl]-4-phenyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2ccccc2)CCc3ccccc3)C(N)CCc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CCc4ccccc4)cc1 |
| SMILES | CACTVS | 3.370 | Cc1ccc(CNC(=O)[CH](CCc2ccccc2)NC(=O)[CH](CCc3ccccc3)NC(=O)[CH](N)CCc4ccccc4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](CCc4ccccc4)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(CCc3ccccc3)NC(=O)C(CCc4ccccc4)N |
| InChI | InChI | 1.03 | InChI=1S/C38H44N4O3/c1-28-17-19-32(20-18-28)27-40-37(44)34(25-22-30-13-7-3-8-14-30)42-38(45)35(26-23-31-15-9-4-10-16-31)41-36(43)33(39)24-21-29-11-5-2-6-12-29/h2-20,33-35H,21-27,39H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t33-,34-,35-/m0/s1 |
| InChIKey | InChI | 1.03 | GHNMGCXFOUDURA-IMKBVMFZSA-N |
