C170H200N34O32S8 — CID 158204776
5-[[4-[2-(1-acetylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3,3-dimethylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[5-ethyl-4-[2-(1-methylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[3-(4-methylsulfonylphenyl)butanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(oxan-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-piperidin-4-ylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 158204776) has the molecular formula C170H200N34O32S8 and a molecular weight of 3488.21 g/mol. Its IUPAC name is 5-[[4-[2-(1-acetylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3,3-dimethylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[5-ethyl-4-[2-(1-methylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[3-(4-methylsulfonylphenyl)butanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(oxan-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-piperidin-4-ylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
| Compound Name | 5-[[4-[2-(1-acetylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3,3-dimethylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[5-ethyl-4-[2-(1-methylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[3-(4-methylsulfonylphenyl)butanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(oxan-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-piperidin-4-ylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid |
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| PubChem CID | 158204776 |
| Molecular Formula | C170H200N34O32S8 |
| Molecular Weight | 3488.21 g/mol |
| Exact Mass | 3485.28 |
| IUPAC Name | 5-[[4-[2-(1-acetylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3,3-dimethylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[5-ethyl-4-[2-(1-methylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[3-(4-methylsulfonylphenyl)butanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(oxan-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-piperidin-4-ylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid |
| SMILES | CC(=O)N1CCC(CC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)CC1.CC(C)(C)CC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1.CC(CC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)c1ccc(S(C)(=O)=O)cc1.CCc1sc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)nc1C(=O)CC1CCN(C)CC1.CN1CCN(CCNC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)CC1.NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)CC4CCNCC4)cs3)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)CC4CCOCC4)cs3)cc12 |
| InChI | InChI=1S/C27H28N4O6S2.C26H33N5O4S.C25H29N5O5S.C24H31N7O4S.C23H27N5O4S.C23H26N4O5S.C22H26N4O4S/c1-15(16-5-8-18(9-6-16)39(2,36)37)12-23(32)22-14-38-27(30-22)31-25(33)17-7-10-21-20(13-17)19(4-3-11-28)24(29-21)26(34)35;1-3-21-23(20(32)13-15-8-11-31(2)12-9-15)29-26(36-21)30-24(33)16-6-7-19-18(14-16)17(5-4-10-27)22(28-19)25(34)35;1-14(31)30-9-6-15(7-10-30)11-21(32)20-13-36-25(28-20)29-23(33)16-4-5-19-18(12-16)17(3-2-8-26)22(27-19)24(34)35;1-30-9-11-31(12-10-30)8-7-26-22(33)19-14-36-24(28-19)29-21(32)15-4-5-18-17(13-15)16(3-2-6-25)20(27-18)23(34)35;24-7-1-2-15-16-11-14(3-4-17(16)26-20(15)22(31)32)21(30)28-23-27-18(12-33-23)19(29)10-13-5-8-25-9-6-13;24-7-1-2-15-16-11-14(3-4-17(16)25-20(15)22(30)31)21(29)27-23-26-18(12-33-23)19(28)10-13-5-8-32-9-6-13;1-22(2,3)10-17(27)16-11-31-21(25-16)26-19(28)12-6-7-15-14(9-12)13(5-4-8-23)18(24-15)20(29)30/h5-10,13-15,29H,3-4,11-12,28H2,1-2H3,(H,34,35)(H,30,31,33);6-7,14-15,28H,3-5,8-13,27H2,1-2H3,(H,34,35)(H,29,30,33);4-5,12-13,15,27H,2-3,6-11,26H2,1H3,(H,34,35)(H,28,29,33);4-5,13-14,27H,2-3,6-12,25H2,1H3,(H,26,33)(H,34,35)(H,28,29,32);3-4,11-13,25-26H,1-2,5-10,24H2,(H,31,32)(H,27,28,30);3-4,11-13,25H,1-2,5-10,24H2,(H,30,31)(H,26,27,29);6-7,9,11,24H,4-5,8,10,23H2,1-3H3,(H,29,30)(H,25,26,28) |
| InChIKey | GBJBAFCZMXNIFU-UHFFFAOYSA-N |
| XLogP | 23.52 |
| TPSA | 1064.65 Ų |
| H-Bond Donors | 30 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 244 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3488.21 |
| LogP ≤ 5 | 23.52 |
| H-Bond Donors ≤ 5 | 30 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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