A1DA8
Summary
| Name: | N-(trifluoroacetyl)-D-phenylalanyl-3-cyclopropyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
| Formula: | C24 H30 F3 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 509.521 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(trifluoroacetyl)-D-phenylalanyl-3-cyclopropyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)C=N |
| InChI | InChI | 1.06 | InChI=1S/C24H30F3N5O4/c25-24(26,27)23(36)32-19(10-14-4-2-1-3-5-14)22(35)31-18(11-15-6-7-15)21(34)30-17(13-28)12-16-8-9-29-20(16)33/h1-5,13,15-19,28H,6-12H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/b28-13-/t16-,17-,18-,19+/m0/s1 |
| InChIKey | InChI | 1.06 | SOTCWAUHFDNUSU-UMKFLYQKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N |
| SMILES | CACTVS | 3.385 | FC(F)(F)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)[C@@H](Cc3ccccc3)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CC(C(=O)NC(CC2CC2)C(=O)NC(CC3CCNC3=O)C=N)NC(=O)C(F)(F)F |
