WSN
Summary
| Name: | N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide |
| Formula: | C26 H28 F2 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 498.522 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(2~{S})-4-azanyl-1-azanylidene-4-oxidanylidene-butan-2-yl]-1-[1-[4-[[2,4-bis(fluoranyl)phenyl]methoxy]phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCc2ccc(F)cc2F)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C26H28F2N4O4/c27-18-6-3-16(21(28)12-18)15-36-20-7-4-17(5-8-20)26(9-10-26)25(35)32-11-1-2-22(32)24(34)31-19(14-29)13-23(30)33/h3-8,12,14,19,22,29H,1-2,9-11,13,15H2,(H2,30,33)(H,31,34)/b29-14-/t19-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | UTRUAJSKSGNHPD-DIJIZMSBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N |
| SMILES | CACTVS | 3.385 | NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCc4ccc(cc4F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2(CC2)C(=O)N3CCCC3C(=O)NC(CC(=O)N)C=N)OCc4ccc(cc4F)F |
