![[(4-[(S)-2-ACETYLAMINO-2-[(S)-1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXYPHENYL)-ETHYLCARBAMOYL]-ETHYL]-PHENYL)-PHOSPHONOMETHYL]-PHOSPHONIC-ACID](/api/spectrum/LaNG0i5AvEn/structure.png?h=300&w=458 "[(4-[(S)-2-ACETYLAMINO-2-[(S)-1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXYPHENYL)-ETHYLCARBAMOYL]-ETHYL]-PHENYL)-PHOSPHONOMETHYL]-PHOSPHONIC-ACID")
| SpectraBase Compound ID | 3xnX173Vxkn |
|---|---|
| InChI | InChI=1S/C28H39N3O10P2/c1-17(22-12-13-25(23(15-22)26(29)33)41-16-20-6-4-3-5-7-20)30-27(34)24(31-18(2)32)14-19-8-10-21(11-9-19)28(42(35,36)37)43(38,39)40/h8-13,15,17,20,24,28H,3-7,14,16H2,1-2H3,(H2,29,33)(H,30,34)(H,31,32)(H2,35,36,37)(H2,38,39,40)/t17-,24-/m0/s1 |
| InChIKey | UWNVRISRGNCNMT-XDHUDOTRSA-N |
| Mol Weight | 639.6 g/mol |
| Molecular Formula | C28H39N3O10P2 |
| Exact Mass | 639.211068 g/mol |
31P Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LaNG0i5AvEn |
|---|---|
| Name | [(4-[(S)-2-ACETYLAMINO-2-[(S)-1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXYPHENYL)-ETHYLCARBAMOYL]-ETHYL]-PHENYL)-PHOSPHONOMETHYL]-PHOSPHONIC-ACID |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C28H35N3O10P2 |
| InChI | InChI=1S/C28H39N3O10P2/c1-17(22-12-13-25(23(15-22)26(29)33)41-16-20-6-4-3-5-7-20)30-27(34)24(31-18(2)32)14-19-8-10-21(11-9-19)28(42(35,36)37)43(38,39)40/h8-13,15,17,20,24,28H,3-7,14,16H2,1-2H3,(H2,29,33)(H,30,34)(H,31,32)(H2,35,36,37)(H2,38,39,40)/t17-,24-/m0/s1 |
| InChIKey | UWNVRISRGNCNMT-XDHUDOTRSA-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 |
| Source File Reference | UWSI43944 |