![N-{(2R,3R)-1-[[N-(Tert-butoxycarbonyl)-(S)-phenylalanyl]-3-(ethoxycarbonyl)aziridin-2-yl]carbonyl}-(S)-leucyl-(S)-proline benzyl ester](/api/spectrum/7K4Hr0X3Ke0/structure.png?h=300&w=458 "N-{(2R,3R)-1-[[N-(Tert-butoxycarbonyl)-(S)-phenylalanyl]-3-(ethoxycarbonyl)aziridin-2-yl]carbonyl}-(S)-leucyl-(S)-proline benzyl ester")
| SpectraBase Compound ID | JhE4eTwYBVZ |
|---|---|
| InChI | InChI=1S/C38H50N4O9/c1-7-49-36(47)31-30(42(31)34(45)28(22-25-15-10-8-11-16-25)40-37(48)51-38(4,5)6)32(43)39-27(21-24(2)3)33(44)41-20-14-19-29(41)35(46)50-23-26-17-12-9-13-18-26/h8-13,15-18,24,27-31H,7,14,19-23H2,1-6H3,(H,39,43)(H,40,48)/t27-,28-,29-,30+,31+,42?/m0/s1 |
| InChIKey | NYWRDVHTFJNLSN-QENMFVOUSA-N |
| Mol Weight | 706.8 g/mol |
| Molecular Formula | C38H50N4O9 |
| Exact Mass | 706.357779 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 7K4Hr0X3Ke0 |
|---|---|
| Name | N-{(2R,3R)-1-[[N-(Tert-butoxycarbonyl)-(S)-phenylalanyl]-3-(ethoxycarbonyl)aziridin-2-yl]carbonyl}-(S)-leucyl-(S)-proline benzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 706.357779197 u |
| Formula | C38H50N4O9 |
| InChI | InChI=1S/C38H50N4O9/c1-7-49-36(47)31-30(42(31)34(45)28(22-25-15-10-8-11-16-25)40-37(48)51-38(4,5)6)32(43)39-27(21-24(2)3)33(44)41-20-14-19-29(41)35(46)50-23-26-17-12-9-13-18-26/h8-13,15-18,24,27-31H,7,14,19-23H2,1-6H3,(H,39,43)(H,40,48)/t27-,28-,29-,30+,31+,42?/m0/s1 |
| InChIKey | NYWRDVHTFJNLSN-QENMFVOUSA-N |
| SMILES | [C@@]1(N([C@]1(C(=O)OCC)[H])C([C@@](NC(OC(C)(C)C)=O)(CC1=CC=CC=C1)[H])=O)(C(N[C@](C(N1[C@](C(OCC2=CC=CC=C2)=O)(CCC1)[H])=O)(CC(C)C)[H])=O)[H] |