![Methyl (2S)-4-{4-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)-3-oxopropyl]-1,3-benzoxazol-2-yl}-2-({(2S)-2-[(tert-butoxycarbonyl)amino]-3-(benzyloxycarbonyl)propanoyl]amino)butanoate](/api/spectrum/6FSaRjTq1n0/structure.png?h=300&w=458 "Methyl (2S)-4-{4-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)-3-oxopropyl]-1,3-benzoxazol-2-yl}-2-({(2S)-2-[(tert-butoxycarbonyl)amino]-3-(benzyloxycarbonyl)propanoyl]amino)butanoate")
| SpectraBase Compound ID | 1EuvwwVuw8J |
|---|---|
| InChI | InChI=1S/C43H52N4O12/c1-42(2,3)58-39(51)32(46-40(52)56-26-28-17-12-9-13-18-28)23-29-19-14-20-33-36(29)47-34(57-33)22-21-30(38(50)54-7)44-37(49)31(45-41(53)59-43(4,5)6)24-35(48)55-25-27-15-10-8-11-16-27/h8-20,30-32H,21-26H2,1-7H3,(H,44,49)(H,45,53)(H,46,52)/t30-,31?,32-/m0/s1 |
| InChIKey | FTEXVAPCWKKISE-GFMLHKOCSA-N |
| Mol Weight | 816.9 g/mol |
| Molecular Formula | C43H52N4O12 |
| Exact Mass | 816.358173 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6FSaRjTq1n0 |
|---|---|
| Name | Methyl (2S)-4-{4-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)-3-oxopropyl]-1,3-benzoxazol-2-yl}-2-({(2S)-2-[(tert-butoxycarbonyl)amino]-3-(benzyloxycarbonyl)propanoyl]amino)butanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 816.358173118 u |
| Formula | C43H52N4O12 |
| InChI | InChI=1S/C43H52N4O12/c1-42(2,3)58-39(51)32(46-40(52)56-26-28-17-12-9-13-18-28)23-29-19-14-20-33-36(29)47-34(57-33)22-21-30(38(50)54-7)44-37(49)31(45-41(53)59-43(4,5)6)24-35(48)55-25-27-15-10-8-11-16-27/h8-20,30-32H,21-26H2,1-7H3,(H,44,49)(H,45,53)(H,46,52)/t30-,31?,32-/m0/s1 |
| InChIKey | FTEXVAPCWKKISE-GFMLHKOCSA-N |
| Molecular Weight | 816.905 g/mol |
| SMILES | C1=2N=C(OC2C=CC=C1C[C@@](C(OC(C)(C)C)=O)(NC(=O)OCC1=CC=CC=C1)[H])CC[C@](NC(C(CC(=O)OCC=1C=CC=CC1)NC(OC(C)(C)C)=O)=O)(C(=O)OC)[H] |