C234H246F2N16O42S5 — CID 159563526
[4-[2-[[3-(1,2,3-benzothiadiazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[[2-(3,5-difluorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(5-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (PubChem CID 159563526) has the molecular formula C234H246F2N16O42S5 and a molecular weight of 4152.94 g/mol. Its IUPAC name is [4-[2-[[3-(1,2,3-benzothiadiazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[[2-(3,5-difluorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(5-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.
| Compound Name | [4-[2-[[3-(1,2,3-benzothiadiazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[[2-(3,5-difluorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(5-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate |
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| PubChem CID | 159563526 |
| Molecular Formula | C234H246F2N16O42S5 |
| Molecular Weight | 4152.94 g/mol |
| Exact Mass | 4149.62 |
| IUPAC Name | [4-[2-[[3-(1,2,3-benzothiadiazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[[2-(3,5-difluorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(5-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate |
| SMILES | CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)Cc4cc(F)cc(F)c4)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cc5ccccc5s4)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4ccc(C)s4)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4ccc5snnc5c4)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cccc5nsnc45)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cccs4)c3)C(C)=O)cc2OC)cc1 |
| InChI | InChI=1S/C41H42N2O7S.C40H42F2N2O7.2C39H40N4O7S.C38H42N2O7S.C37H40N2O7S/c1-4-5-6-7-10-22-49-33-19-17-29(18-20-33)41(47)50-35-21-16-28(24-36(35)48-3)23-34(27(2)44)43-39(45)31-13-11-14-32(25-31)42-40(46)38-26-30-12-8-9-15-37(30)51-38;1-4-5-6-7-8-18-50-34-15-13-29(14-16-34)40(48)51-36-17-12-27(22-37(36)49-3)21-35(26(2)45)44-39(47)30-10-9-11-33(24-30)43-38(46)23-28-19-31(41)25-32(42)20-28;1-4-5-6-7-8-21-49-30-18-16-27(17-19-30)39(47)50-34-20-15-26(23-35(34)48-3)22-33(25(2)44)41-37(45)28-11-9-12-29(24-28)40-38(46)31-13-10-14-32-36(31)43-51-42-32;1-4-5-6-7-8-20-49-31-16-13-27(14-17-31)39(47)50-34-18-12-26(22-35(34)48-3)21-32(25(2)44)41-38(46)28-10-9-11-30(23-28)40-37(45)29-15-19-36-33(24-29)42-43-51-36;1-5-6-7-8-9-21-46-31-17-15-28(16-18-31)38(44)47-33-19-14-27(23-34(33)45-4)22-32(26(3)41)40-36(42)29-11-10-12-30(24-29)39-37(43)35-20-13-25(2)48-35;1-4-5-6-7-8-20-45-30-17-15-27(16-18-30)37(43)46-32-19-14-26(23-33(32)44-3)22-31(25(2)40)39-35(41)28-11-9-12-29(24-28)38-36(42)34-13-10-21-47-34/h8-9,11-21,24-26,34H,4-7,10,22-23H2,1-3H3,(H,42,46)(H,43,45);9-17,19-20,22,24-25,35H,4-8,18,21,23H2,1-3H3,(H,43,46)(H,44,47);9-20,23-24,33H,4-8,21-22H2,1-3H3,(H,40,46)(H,41,45);9-19,22-24,32H,4-8,20-21H2,1-3H3,(H,40,45)(H,41,46);10-20,23-24,32H,5-9,21-22H2,1-4H3,(H,39,43)(H,40,42);9-19,21,23-24,31H,4-8,20,22H2,1-3H3,(H,38,42)(H,39,41) |
| InChIKey | MGXOXVXHKZMGFQ-UHFFFAOYSA-N |
| XLogP | 46.54 |
| TPSA | 771.74 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 103 |
| Heavy Atoms | 299 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4152.94 |
| LogP ≤ 5 | 46.54 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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