[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

C170H255ClF4N28O57P10S2 — CID 162095368

IUPAC[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
SMILESCCN(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
InChIInChI=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)
InChIKeyZEEFWYBDXRNVAB-UHFFFAOYSA-N
MW4088.37 g/mol
LogP23.89
Rot. Bonds105

About [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

[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.

Molecular Properties

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
PubChem CID162095368
Molecular FormulaC170H255ClF4N28O57P10S2
Molecular Weight4088.37 g/mol
Exact Mass4085.44
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
SMILESCCN(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
InChIInChI=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)
InChIKeyZEEFWYBDXRNVAB-UHFFFAOYSA-N
XLogP23.89
TPSA1250.17 Ų
H-Bond Donors34
H-Bond Acceptors50
Rotatable Bonds105
Heavy Atoms272
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004088.37
LogP ≤ 523.89
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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'}

Analyze [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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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 (CID 162095368) 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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is 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.
What is the InChIKey of [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?
The InChIKey is ZEEFWYBDXRNVAB-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of [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?
[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 has a molecular weight of 4088.37 g/mol, XLogP of 23.89, 105 rotatable bonds, 34 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162095368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).