A1DAK
Summary
| Name: | N-(trifluoroacetyl)-D-phenylalanyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide |
| Formula: | C27 H30 F3 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 545.553 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(trifluoroacetyl)-D-phenylalanyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(2~{R})-3-phenyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]amino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)C=N |
| InChI | InChI | 1.06 | InChI=1S/C27H30F3N5O4/c28-27(29,30)26(39)35-22(14-18-9-5-2-6-10-18)25(38)34-21(13-17-7-3-1-4-8-17)24(37)33-20(16-31)15-19-11-12-32-23(19)36/h1-10,16,19-22,31H,11-15H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/b31-16-/t19-,20-,21-,22+/m0/s1 |
| InChIKey | InChI | 1.06 | YYCJAYZMYBJOBU-LWULPBRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)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](Cc2ccccc2)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](Cc2ccccc2)NC(=O)[C@@H](Cc3ccccc3)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)C=N)NC(=O)C(Cc3ccccc3)NC(=O)C(F)(F)F |
