63O
Summary
| Name: | N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide |
| Formula: | C33 H41 F N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 604.715 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[(2~{S})-1-[[4-[2-[2-[1-[2-(dimethylamino)-2-oxidanylidene-ethyl]cyclopentyl]ethanoylamino]ethyl]phenyl]amino]-3-(2-fluorophenyl)-1-oxidanylidene-propan-2-yl]-2-methyl-pyrazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)C(=O)CC1(CCCC1)CC(NCCc2ccc(cc2)NC(C(NC(=O)c3n(ncc3)C)Cc4ccccc4F)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C33H41FN6O4/c1-39(2)30(42)22-33(16-6-7-17-33)21-29(41)35-18-14-23-10-12-25(13-11-23)37-31(43)27(20-24-8-4-5-9-26(24)34)38-32(44)28-15-19-36-40(28)3/h4-5,8-13,15,19,27H,6-7,14,16-18,20-22H2,1-3H3,(H,35,41)(H,37,43)(H,38,44)/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | VWRXSIAIHJZTCV-MHZLTWQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c4ccnn4C)cc2 |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[CH](Cc3ccccc3F)NC(=O)c4ccnn4C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cn1c(ccn1)C(=O)N[C@@H](Cc2ccccc2F)C(=O)Nc3ccc(cc3)CCNC(=O)CC4(CCCC4)CC(=O)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cn1c(ccn1)C(=O)NC(Cc2ccccc2F)C(=O)Nc3ccc(cc3)CCNC(=O)CC4(CCCC4)CC(=O)N(C)C |
