XLI
Summary
| Name: | N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide |
| Formula: | C27 H52 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 544.791 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide |
| OpenEye OEToolkits | 1.7.0 | (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyl-octanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)C(NC(=O)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |
| SMILES | CACTVS | 3.370 | CCCCNC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)[CH](CC(C)C)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C27H52N4O5S/c1-9-10-12-28-25(34)19(6)16-24(33)22(14-17(2)3)31-26(35)21(11-13-37-8)30-27(36)23(15-18(4)5)29-20(7)32/h17-19,21-24,33H,9-16H2,1-8H3,(H,28,34)(H,29,32)(H,30,36)(H,31,35)/t19-,21+,22+,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | PEWRQHFGBBTOMS-FFYZIMEISA-N |
