C113H122Cl4F8N10O29P4 — CID 157227884
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate;1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxamide;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid;methyl 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate (PubChem CID 157227884) has the molecular formula C113H122Cl4F8N10O29P4 and a molecular weight of 2501.95 g/mol. Its IUPAC name is [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate;1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxamide;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid;methyl 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate.
| Compound Name | [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate;1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxamide;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid;methyl 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate |
|---|---|
| PubChem CID | 157227884 |
| Molecular Formula | C113H122Cl4F8N10O29P4 |
| Molecular Weight | 2501.95 g/mol |
| Exact Mass | 2498.60 |
| IUPAC Name | [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate;1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxamide;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid;methyl 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate |
| SMILES | CCOP(=O)(OCC)c1ccc2c(C(=O)OC)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1.CCOP(=O)(OCC)c1ccc2c(C(N)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1.CCOP(=O)(OCOC(=O)OC(C)C)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.COC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)ccc12 |
| InChI | InChI=1S/C31H35ClF2N3O9P.C29H32ClF2N2O7P.C28H31ClF2N3O6P.C25H24ClF2N2O7P/c1-5-44-47(42,45-17-43-31(41)46-18(2)3)22-9-10-23-24(19(4)38)15-36(26(23)12-22)16-28(39)37-14-21(33)11-27(37)30(40)35-13-20-7-6-8-25(32)29(20)34;1-4-40-42(38,41-5-2)20-10-11-21-22(29(37)39-3)16-33(24(21)14-20)17-27(36)34-15-19(31)13-25(34)26(35)12-9-18-7-6-8-23(30)28(18)32;1-3-39-41(38,40-4-2)19-9-10-20-21(28(32)37)15-33(23(20)13-19)16-26(36)34-14-18(30)12-24(34)25(35)11-8-17-6-5-7-22(29)27(17)31;1-37-25(33)18-12-29(20-10-16(38(34,35)36)6-7-17(18)20)13-23(32)30-11-15(27)9-21(30)22(31)8-5-14-3-2-4-19(26)24(14)28/h6-10,12,15,18,21,27H,5,11,13-14,16-17H2,1-4H3,(H,35,40);6-8,10-11,14,16,19,25H,4-5,9,12-13,15,17H2,1-3H3;5-7,9-10,13,15,18,24H,3-4,8,11-12,14,16H2,1-2H3,(H2,32,37);2-4,6-7,10,12,15,21H,5,8-9,11,13H2,1H3,(H2,34,35,36)/t21-,27+,47?;19-,25+;18-,24+;15-,21+/m1111/s1 |
| InChIKey | ATTGJSBFZXWPQA-FQJRZIQLSA-N |
| XLogP | 18.26 |
| TPSA | 493.68 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 168 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2501.95 |
| LogP ≤ 5 | 18.26 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|