EOC
Summary
Name: | (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide |
Formula: | C23 H31 N3 O4 |
Formal charge: | 0 |
Formula weight: | 413.51 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C23H31N3O4/c1-16(2)13-20(26-21(28)11-10-17-7-4-3-5-8-17)23(30)25-19(15-27)14-18-9-6-12-24-22(18)29/h3-5,7-8,10-11,15-16,18-20H,6,9,12-14H2,1-2H3,(H,24,29)(H,25,30)(H,26,28)/b11-10+/t18-,19-,20-/m0/s1 |
InChIKey | InChI | 1.03 | PGSZEJLOKWOQSW-VRXHGMAYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O |
SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCCNC2=O)C=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)NC(=O)/C=C/c2ccccc2 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C=Cc2ccccc2 |