YFK
Summary
| Name: | 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide |
| Formula: | C24 H32 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 440.535 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-methoxy-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]but-3-en-2-yl]amino]pentan-2-yl]-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=C |
| InChI | InChI | 1.06 | InChI=1S/C24H32N4O4/c1-5-16(12-15-9-10-25-22(15)29)26-23(30)19(11-14(2)3)28-24(31)20-13-17-18(27-20)7-6-8-21(17)32-4/h5-8,13-16,19,27H,1,9-12H2,2-4H3,(H,25,29)(H,26,30)(H,28,31)/t15-,16+,19-/m0/s1 |
| InChIKey | InChI | 1.06 | UWAHXCKRRCFZCB-FCEWJHQRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=C |
| SMILES | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=C)NC(=O)c2cc3c([nH]2)cccc3OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=C)NC(=O)c2cc3c([nH]2)cccc3OC |
