C175H189N29O18+2 — CID 158140967
1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate (PubChem CID 158140967) has the molecular formula C175H189N29O18+2 and a molecular weight of 2986.62 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate.
| Compound Name | 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate |
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| PubChem CID | 158140967 |
| Molecular Formula | C175H189N29O18+2 |
| Molecular Weight | 2986.62 g/mol |
| Exact Mass | 2984.48 |
| IUPAC Name | 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate |
| SMILES | CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)N[C@H](C)CC)cc3)n(C3CCC3)c2c1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4ccnc4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cc[nH]c4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cnc[nH]4)cc3n2C2CCC2)cc1)C1CC1.N#Cc1c(-c2ccc(NC(=O)OCC3CC3)cc2)n(C2CCC2)c2cc(OC[C@H]3CCCO3)ccc12 |
| InChI | InChI=1S/C31H33N5O3.C30H32N6O3.C30H31N5O3.C29H30N6O3.C29H31N3O4.C26H30N4O2/c1-21(22-6-7-22)39-31(37)34-24-10-8-23(9-11-24)30-28(19-32)27-13-12-26(18-29(27)36(30)25-4-2-5-25)38-17-3-15-35-16-14-33-20-35;1-20(21-6-7-21)39-30(37)34-23-10-8-22(9-11-23)29-27(17-31)26-13-12-25(16-28(26)36(29)24-4-2-5-24)38-15-3-14-35-19-32-18-33-35;1-20(21-5-6-21)38-30(36)33-23-9-7-22(8-10-23)29-27(18-31)26-12-11-25(37-16-15-34-14-13-32-19-34)17-28(26)35(29)24-3-2-4-24;1-19(20-5-6-20)38-29(36)33-22-9-7-21(8-10-22)28-26(16-30)25-12-11-24(37-14-13-34-18-31-17-32-34)15-27(25)35(28)23-3-2-4-23;30-16-26-25-13-12-23(35-18-24-5-2-14-34-24)15-27(25)32(22-3-1-4-22)28(26)20-8-10-21(11-9-20)31-29(33)36-17-19-6-7-19;1-4-17(3)28-26(31)29-19-11-9-18(10-12-19)25-23(16-27)22-14-13-21(32-5-2)15-24(22)30(25)20-7-6-8-20/h8-14,16,18,20-22,25H,2-7,15,17H2,1H3,(H,34,37);8-13,16,18-21,24H,2-7,14-15H2,1H3,(H,34,37);7-14,17,19-21,24H,2-6,15-16H2,1H3,(H,33,36);7-12,15,17-20,23H,2-6,13-14H2,1H3,(H,33,36);8-13,15,19,22,24H,1-7,14,17-18H2,(H,31,33);9-15,17,20H,4-8H2,1-3H3,(H2,28,29,31)/p+2/t21-;2*20-;19-;24-;17-/m111111/s1 |
| InChIKey | ZOZYDRBSFUHZJB-NZTFYKCKSA-P |
| XLogP | 37.16 |
| TPSA | 570.47 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 222 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2986.62 |
| LogP ≤ 5 | 37.16 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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