![(4-[(S)-2-ACETYLAMINO-2-[(S)-1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXYPHENYL)-ETHYLCARBAMOYL]-ETHYL]-BENZYL)-PHOSPHONIC-ACID](/api/spectrum/6kztugrzsHs/structure.png?h=300&w=458 "(4-[(S)-2-ACETYLAMINO-2-[(S)-1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXYPHENYL)-ETHYLCARBAMOYL]-ETHYL]-BENZYL)-PHOSPHONIC-ACID")
| SpectraBase Compound ID | EtaBZiVDQ4w |
|---|---|
| InChI | InChI=1S/C28H38N3O7P/c1-18(23-12-13-26(24(15-23)27(29)33)38-16-21-6-4-3-5-7-21)30-28(34)25(31-19(2)32)14-20-8-10-22(11-9-20)17-39(35,36)37/h8-13,15,18,21,25H,3-7,14,16-17H2,1-2H3,(H2,29,33)(H,30,34)(H,31,32)(H2,35,36,37)/t18-,25-/m0/s1 |
| InChIKey | VAUMRIIUBCMOSB-BVZFJXPGSA-N |
| Mol Weight | 559.6 g/mol |
| Molecular Formula | C28H38N3O7P |
| Exact Mass | 559.244738 g/mol |
31P Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6kztugrzsHs |
|---|---|
| Name | (4-[(S)-2-ACETYLAMINO-2-[(S)-1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXYPHENYL)-ETHYLCARBAMOYL]-ETHYL]-BENZYL)-PHOSPHONIC-ACID |
| Compound Number | 5 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C28H36N3O7P |
| InChI | InChI=1S/C28H38N3O7P/c1-18(23-12-13-26(24(15-23)27(29)33)38-16-21-6-4-3-5-7-21)30-28(34)25(31-19(2)32)14-20-8-10-22(11-9-20)17-39(35,36)37/h8-13,15,18,21,25H,3-7,14,16-17H2,1-2H3,(H2,29,33)(H,30,34)(H,31,32)(H2,35,36,37)/t18-,25-/m0/s1 |
| InChIKey | VAUMRIIUBCMOSB-BVZFJXPGSA-N |
| Literature Reference Author | R.S.BOHACEK,D.C.DALGARNO,M.HATADA,V.A.JOCOBSEN,B.A.LYNCH,K.J .MACEK,T.MERRY,C.A.M |
| Literature Reference Citation | J.MED.CHEM.,44,660(2001) |
| Literature Reference DOI | 10.1021/jm0002681 |
| Solvent | DMSO-D6 |
| Source File Reference | UWSI43947 |