LVS
Summary
| Name: | 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-VINYLSULFONE |
| Formula: | C28 H43 I N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 722.632 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-L-leucyl-N-{(1S)-3-methyl-1-[(Z)-2-(methylsulfonyl)ethenyl]butyl}-L-leucinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[2-(4-hydroxy-3-iodo-5-nitro-phenyl)ethanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonyl-hex-1-en-3-yl]amino]-1-oxo-pentan-2-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=[N+]([O-])c1cc(cc(I)c1O)CC(=O)NC(C(=O)NC(C(=O)NC(\C=C/S(=O)(=O)C)CC(C)C)CC(C)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)\C=C/[S](C)(=O)=O |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)C=C[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](C=CS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C=CS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C28H43IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h8-9,13-14,16-18,20,22-23,35H,10-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37)/t20-,22+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | RSYTXXARKSZDKY-PUHATCMVSA-N |
