C302H407F2N23O81 — CID 159220617
dicyclopropylmethyl (2S)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-((19F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2S)-3-[4-((19F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;dicyclopropylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate;bis((2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid);(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid (PubChem CID 159220617) has the molecular formula C302H407F2N23O81 and a molecular weight of 5693.65 g/mol. Its IUPAC name is dicyclopropylmethyl (2S)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-((19F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2S)-3-[4-((19F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;dicyclopropylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate;bis((2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid);(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid.
| Compound Name | dicyclopropylmethyl (2S)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-((19F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2S)-3-[4-((19F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;dicyclopropylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate;bis((2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid);(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid |
|---|---|
| PubChem CID | 159220617 |
| Molecular Formula | C302H407F2N23O81 |
| Molecular Weight | 5693.65 g/mol |
| Exact Mass | 5689.84 |
| IUPAC Name | dicyclopropylmethyl (2S)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-((19F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2S)-3-[4-((19F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-3-[4-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclopropylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;dicyclopropylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate;bis((2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid);(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid |
| SMILES | CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C1CC1)C1CC1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)OC(C1CC1)C1CC1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCOn2nnc3ccccc32)cc1)C(=O)OC(C1CC1)C1CC1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC[19F])cc1)C(=O)OC(C1CC1)C1CC1.CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC(C1CC1)C1CC1.CC(C)(C)OC(=O)N[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)OC(C1CC1)C1CC1.CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCOn2nnc3ccc([N+](=O)[O-])cc32)cc1)C(=O)OC(C1CC1)C1CC1.CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCOn2nnc3ccccc32)cc1)C(=O)OC(C1CC1)C1CC1.CC(C)(C)OC(=O)N[C@H](Cc1ccc(OC[19F])cc1)C(=O)OC(C1CC1)C1CC1.COCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C2CC2)C2CC2)cc1 |
| InChI | InChI=1S/C28H33N5O8.2C28H34N4O6.2C26H37NO7.C23H33NO6.2C22H30FNO5.2C21H29NO5.3C19H27NO7/c1-28(2,3)41-27(35)29-23(26(34)40-25(18-6-7-18)19-8-9-19)14-17-4-11-21(12-5-17)38-16-39-32-24-15-20(33(36)37)10-13-22(24)30-31-32;2*1-28(2,3)38-27(34)29-23(26(33)37-25(19-10-11-19)20-12-13-20)16-18-8-14-21(15-9-18)35-17-36-32-24-7-5-4-6-22(24)30-31-32;2*1-25(2,3)33-23(29)27-20(22(28)32-21(17-9-10-17)18-11-12-18)15-16-7-13-19(14-8-16)31-24(30)34-26(4,5)6;1-23(2,3)30-22(26)24-19(13-15-5-11-18(12-6-15)28-14-27-4)21(25)29-20(16-7-8-16)17-9-10-17;2*1-22(2,3)29-21(26)24-18(12-14-4-10-17(11-5-14)27-13-23)20(25)28-19(15-6-7-15)16-8-9-16;2*1-21(2,3)27-20(25)22-17(12-13-4-10-16(23)11-5-13)19(24)26-18(14-6-7-14)15-8-9-15;3*1-18(2,3)26-16(23)20-14(15(21)22)11-12-7-9-13(10-8-12)25-17(24)27-19(4,5)6/h4-5,10-13,15,18-19,23,25H,6-9,14,16H2,1-3H3,(H,29,35);2*4-9,14-15,19-20,23,25H,10-13,16-17H2,1-3H3,(H,29,34);2*7-8,13-14,17-18,20-21H,9-12,15H2,1-6H3,(H,27,29);5-6,11-12,16-17,19-20H,7-10,13-14H2,1-4H3,(H,24,26);2*4-5,10-11,15-16,18-19H,6-9,12-13H2,1-3H3,(H,24,26);2*4-5,10-11,14-15,17-18,23H,6-9,12H2,1-3H3,(H,22,25);3*7-10,14H,11H2,1-6H3,(H,20,23)(H,21,22)/t3*23-;2*20-;19-;2*18-;2*17-;3*14-/m1101011010110/s1/i;;;;;;2*23+0;;;;; |
| InChIKey | KRQBXYVQUKEXME-GLVAIENESA-N |
| XLogP | 52.28 |
| TPSA | 1318.87 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 87 |
| Rotatable Bonds | 107 |
| Heavy Atoms | 408 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5693.65 |
| LogP ≤ 5 | 52.28 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 87 |