FYI
Summary
| Name: | N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-isoleucyl-L-aspartamide |
| Formula: | C22 H34 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 543.507 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-isoleucyl-L-aspartamide |
| OpenEye OEToolkits | 1.7.0 | [4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]carbamoyl]-4-(methylamino)-4-oxo-butyl]phenyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)C(C)CC)CC(=O)N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)NC)Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](CC(=O)NC)Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CC(N)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C22H34N5O9P/c1-4-12(2)19(22(32)26-16(20(24)30)11-17(23)28)27-21(31)14(10-18(29)25-3)9-13-5-7-15(8-6-13)36-37(33,34)35/h5-8,12,14,16,19H,4,9-11H2,1-3H3,(H2,23,28)(H2,24,30)(H,25,29)(H,26,32)(H,27,31)(H2,33,34,35)/t12-,14-,16-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | UEYBGJJDTRNDGF-HAHWVIBASA-N |
