M9G
Summary
| Name: | N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide |
| Formula: | C30 H31 F N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 558.603 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[(1~{S})-1-[5-(2-fluorophenyl)-1~{H}-imidazol-2-yl]ethyl]amino]-1,4-bis(oxidanylidene)-4-[(2~{R})-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(onc1C(=O)NC(C(NC(C)c2nc(cn2)c3ccccc3F)=O)CC(N5CCCC5c4ccccc4)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C30H31FN6O4/c1-18-15-24(36-41-18)30(40)35-23(16-27(38)37-14-8-13-26(37)20-9-4-3-5-10-20)29(39)33-19(2)28-32-17-25(34-28)21-11-6-7-12-22(21)31/h3-7,9-12,15,17,19,23,26H,8,13-14,16H2,1-2H3,(H,32,34)(H,33,39)(H,35,40)/t19-,23-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | KYSUEPWILKTYPX-FPDDQMOCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)C(=O)N[C@@H](C)c4[nH]c(cn4)c5ccccc5F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccccc3)C(=O)NC(C)c4[nH]c(cn4)c5ccccc5F |
