PSI
Summary
| Name: | methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate |
| Synonyms: | SKF 107457 |
| Formula: | C29 H47 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 577.713 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate |
| OpenEye OEToolkits | 1.7.0 | methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenyl-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(NC(=O)C(NC(=O)CCC(O)C(NC(=O)C(NC(=O)C(N)C)C)Cc1ccccc1)C(C)C)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C |
| SMILES | CACTVS | 3.370 | COC(=O)[CH](NC(=O)[CH](NC(=O)CC[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](C)N)C(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)CCC(C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N)O |
| InChI | InChI | 1.03 | InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | IUDCAKKZLXFOQA-QJAPXLAMSA-N |
