C170H255ClF4N28O57P10S2 — CID 162095368
[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid;2-[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid;[[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid;2-[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]sulfanylbutanoylamino]-2-phosphonoacetic acid;[[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]sulfanylbutanoylamino]-phosphonomethyl]phosphonic acid;2-[2-[ethyl-[4-[(7-methylquinolin-4-yl)amino]pentyl]amino]ethoxycarbonylamino]-2-phosphonoacetic acid;2-[4-[2-hydroxyethyl-[4-[(7-methylquinolin-4-yl)amino]pentyl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid (PubChem CID 162095368) has the molecular formula C170H255ClF4N28O57P10S2 and a molecular weight of 4088.37 g/mol. Its IUPAC name is [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid;2-[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid;[[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid;2-[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]sulfanylbutanoylamino]-2-phosphonoacetic acid;[[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]sulfanylbutanoylamino]-phosphonomethyl]phosphonic acid;2-[2-[ethyl-[4-[(7-methylquinolin-4-yl)amino]pentyl]amino]ethoxycarbonylamino]-2-phosphonoacetic acid;2-[4-[2-hydroxyethyl-[4-[(7-methylquinolin-4-yl)amino]pentyl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid.
| Compound Name | [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid;2-[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid;[[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid;2-[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]sulfanylbutanoylamino]-2-phosphonoacetic acid;[[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]sulfanylbutanoylamino]-phosphonomethyl]phosphonic acid;2-[2-[ethyl-[4-[(7-methylquinolin-4-yl)amino]pentyl]amino]ethoxycarbonylamino]-2-phosphonoacetic acid;2-[4-[2-hydroxyethyl-[4-[(7-methylquinolin-4-yl)amino]pentyl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid |
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| PubChem CID | 162095368 |
| Molecular Formula | C170H255ClF4N28O57P10S2 |
| Molecular Weight | 4088.37 g/mol |
| Exact Mass | 4085.44 |
| IUPAC Name | [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid;2-[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid;[[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid;2-[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]sulfanylbutanoylamino]-2-phosphonoacetic acid;[[4-[5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamoyl]sulfanylbutanoylamino]-phosphonomethyl]phosphonic acid;2-[2-[ethyl-[4-[(7-methylquinolin-4-yl)amino]pentyl]amino]ethoxycarbonylamino]-2-phosphonoacetic acid;2-[4-[2-hydroxyethyl-[4-[(7-methylquinolin-4-yl)amino]pentyl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid |
| SMILES | CCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NC(C(=O)O)P(=O)(O)O)c1ccnc2cc(F)ccc12.CCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(F)ccc12.CCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NCCC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12.CCN(CC)CCCC(C)N(C(=O)SCCCC(=O)NC(C(=O)O)P(=O)(O)O)c1ccnc2cc(F)ccc12.CCN(CC)CCCC(C)N(C(=O)SCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(F)ccc12.CCN(CCCC(C)Nc1ccnc2cc(C)ccc12)CCOC(=O)NC(C(=O)O)P(=O)(O)O.Cc1ccc2c(NC(C)CCCN(CCO)C(=O)OCCCC(=O)NC(C(=O)O)P(=O)(O)O)ccnc2c1 |
| InChI | InChI=1S/C26H41ClN4O9P2.C25H36FN4O8P.C25H36FN4O7PS.C24H37FN4O9P2.C24H37FN4O8P2S.C24H35N4O9P.C22H33N4O7P/c1-4-30(5-2)16-6-8-19(3)31(23-12-14-28-22-18-20(27)10-11-21(22)23)26(33)40-17-7-9-24(32)29-15-13-25(41(34,35)36)42(37,38)39;1-4-29(5-2)14-6-8-17(3)30(21-12-13-27-20-16-18(26)10-11-19(20)21)25(34)38-15-7-9-22(31)28-23(24(32)33)39(35,36)37;1-4-29(5-2)14-6-8-17(3)30(21-12-13-27-20-16-18(26)10-11-19(20)21)25(34)39-15-7-9-22(31)28-23(24(32)33)38(35,36)37;1-4-28(5-2)14-6-8-17(3)29(21-12-13-26-20-16-18(25)10-11-19(20)21)24(31)38-15-7-9-22(30)27-23(39(32,33)34)40(35,36)37;1-4-28(5-2)14-6-8-17(3)29(21-12-13-26-20-16-18(25)10-11-19(20)21)24(31)40-15-7-9-22(30)27-23(38(32,33)34)39(35,36)37;1-16-7-8-18-19(9-10-25-20(18)15-16)26-17(2)5-3-11-28(12-13-29)24(33)37-14-4-6-21(30)27-22(23(31)32)38(34,35)36;1-4-26(12-13-33-22(29)25-20(21(27)28)34(30,31)32)11-5-6-16(3)24-18-9-10-23-19-14-15(2)7-8-17(18)19/h10-12,14,18-19,25H,4-9,13,15-17H2,1-3H3,(H,29,32)(H2,34,35,36)(H2,37,38,39);2*10-13,16-17,23H,4-9,14-15H2,1-3H3,(H,28,31)(H,32,33)(H2,35,36,37);2*10-13,16-17,23H,4-9,14-15H2,1-3H3,(H,27,30)(H2,32,33,34)(H2,35,36,37);7-10,15,17,22,29H,3-6,11-14H2,1-2H3,(H,25,26)(H,27,30)(H,31,32)(H2,34,35,36);7-10,14,16,20H,4-6,11-13H2,1-3H3,(H,23,24)(H,25,29)(H,27,28)(H2,30,31,32) |
| InChIKey | ZEEFWYBDXRNVAB-UHFFFAOYSA-N |
| XLogP | 23.89 |
| TPSA | 1250.17 Ų |
| H-Bond Donors | 34 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 105 |
| Heavy Atoms | 272 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4088.37 |
| LogP ≤ 5 | 23.89 |
| H-Bond Donors ≤ 5 | 34 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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