2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate

C219H265F8N35O63S22 — CID 158721142

IUPAC2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)NC(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.CC(=O)NC(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(N)=O.CCOC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.COC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)=N\[H])N(C)C.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CSC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O)=N\[H])N(C)C.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)=N\[H])N(C)C.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CSC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O)=N\[H])N(C)C
InChIInChI=1S/C30H33F2N3O9S3.C29H31F2N3O9S3.C29H40N6O8S3.C28H30F2N4O8S3.C28H29F2N3O9S3.C28H38N6O8S3.C24H33N5O6S2.C23H31N5O6S2/c1-5-43-27(39)24(34-16(3)37)13-47-30(42)25(35-17(4)38)14-46-29(41)21-10-18(20-8-7-19(31)11-22(20)32)6-9-26(21)44-28(40)23(12-45)33-15(2)36;1-14(35)32-22(11-44)27(39)43-25-8-5-17(19-7-6-18(30)10-21(19)31)9-20(25)28(40)45-13-24(34-16(3)37)29(41)46-12-23(26(38)42-4)33-15(2)36;1-15-7-8-20(28(41)45-13-22(33-17(3)37)24(39)10-19(30)11-26(31)35(5)6)25(9-15)43-27(40)23(34-18(4)38)14-46-29(42)21(12-44)32-16(2)36;1-13(35)32-21(10-43)26(39)42-24-7-4-16(18-6-5-17(29)9-20(18)30)8-19(24)27(40)44-12-23(34-15(3)37)28(41)45-11-22(25(31)38)33-14(2)36;1-13(34)31-21(10-43)26(39)42-24-7-4-16(18-6-5-17(29)9-20(18)30)8-19(24)27(40)44-12-23(33-15(3)36)28(41)45-11-22(25(37)38)32-14(2)35;1-15(35)31-20(12-43)28(41)45-14-22(33-17(3)37)26(39)42-24-9-7-6-8-19(24)27(40)44-13-21(32-16(2)36)23(38)10-18(29)11-25(30)34(4)5;1-13-6-7-17(21(8-13)35-23(33)18(11-36)27-14(2)30)24(34)37-12-19(28-15(3)31)20(32)9-16(25)10-22(26)29(4)5;1-13(29)26-17(11-35)22(32)34-20-8-6-5-7-16(20)23(33)36-12-18(27-14(2)30)19(31)9-15(24)10-21(25)28(3)4/h6-11,23-25,45H,5,12-14H2,1-4H3,(H,33,36)(H,34,37)(H,35,38);5-10,22-24,44H,11-13H2,1-4H3,(H,32,35)(H,33,36)(H,34,37);7-9,21-23,30-31,44H,10-14H2,1-6H3,(H,32,36)(H,33,37)(H,34,38);4-9,21-23,43H,10-12H2,1-3H3,(H2,31,38)(H,32,35)(H,33,36)(H,34,37);4-9,21-23,43H,10-12H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38);6-9,20-22,29-30,43H,10-14H2,1-5H3,(H,31,35)(H,32,36)(H,33,37);6-8,18-19,25-26,36H,9-12H2,1-5H3,(H,27,30)(H,28,31);5-8,17-18,24-25,35H,9-12H2,1-4H3,(H,26,29)(H,27,30)/b;;30-19-,31-26-;;;29-18-,30-25-;25-16-,26-22-;24-15-,25-21-
InChIKeyIJXVDVPMDALCDS-DCIBZAAKSA-N
MW5253.17 g/mol
LogP14.16
Rot. Bonds117

About 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate

2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate (PubChem CID 158721142) has the molecular formula C219H265F8N35O63S22 and a molecular weight of 5253.17 g/mol. Its IUPAC name is 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
PubChem CID158721142
Molecular FormulaC219H265F8N35O63S22
Molecular Weight5253.17 g/mol
Exact Mass5248.23
IUPAC Name2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)NC(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.CC(=O)NC(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(N)=O.CCOC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.COC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)=N\[H])N(C)C.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CSC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O)=N\[H])N(C)C.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)=N\[H])N(C)C.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CSC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O)=N\[H])N(C)C
InChIInChI=1S/C30H33F2N3O9S3.C29H31F2N3O9S3.C29H40N6O8S3.C28H30F2N4O8S3.C28H29F2N3O9S3.C28H38N6O8S3.C24H33N5O6S2.C23H31N5O6S2/c1-5-43-27(39)24(34-16(3)37)13-47-30(42)25(35-17(4)38)14-46-29(41)21-10-18(20-8-7-19(31)11-22(20)32)6-9-26(21)44-28(40)23(12-45)33-15(2)36;1-14(35)32-22(11-44)27(39)43-25-8-5-17(19-7-6-18(30)10-21(19)31)9-20(25)28(40)45-13-24(34-16(3)37)29(41)46-12-23(26(38)42-4)33-15(2)36;1-15-7-8-20(28(41)45-13-22(33-17(3)37)24(39)10-19(30)11-26(31)35(5)6)25(9-15)43-27(40)23(34-18(4)38)14-46-29(42)21(12-44)32-16(2)36;1-13(35)32-21(10-43)26(39)42-24-7-4-16(18-6-5-17(29)9-20(18)30)8-19(24)27(40)44-12-23(34-15(3)37)28(41)45-11-22(25(31)38)33-14(2)36;1-13(34)31-21(10-43)26(39)42-24-7-4-16(18-6-5-17(29)9-20(18)30)8-19(24)27(40)44-12-23(33-15(3)36)28(41)45-11-22(25(37)38)32-14(2)35;1-15(35)31-20(12-43)28(41)45-14-22(33-17(3)37)26(39)42-24-9-7-6-8-19(24)27(40)44-13-21(32-16(2)36)23(38)10-18(29)11-25(30)34(4)5;1-13-6-7-17(21(8-13)35-23(33)18(11-36)27-14(2)30)24(34)37-12-19(28-15(3)31)20(32)9-16(25)10-22(26)29(4)5;1-13(29)26-17(11-35)22(32)34-20-8-6-5-7-16(20)23(33)36-12-18(27-14(2)30)19(31)9-15(24)10-21(25)28(3)4/h6-11,23-25,45H,5,12-14H2,1-4H3,(H,33,36)(H,34,37)(H,35,38);5-10,22-24,44H,11-13H2,1-4H3,(H,32,35)(H,33,36)(H,34,37);7-9,21-23,30-31,44H,10-14H2,1-6H3,(H,32,36)(H,33,37)(H,34,38);4-9,21-23,43H,10-12H2,1-3H3,(H2,31,38)(H,32,35)(H,33,36)(H,34,37);4-9,21-23,43H,10-12H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38);6-9,20-22,29-30,43H,10-14H2,1-5H3,(H,31,35)(H,32,36)(H,33,37);6-8,18-19,25-26,36H,9-12H2,1-5H3,(H,27,30)(H,28,31);5-8,17-18,24-25,35H,9-12H2,1-4H3,(H,26,29)(H,27,30)/b;;30-19-,31-26-;;;29-18-,30-25-;25-16-,26-22-;24-15-,25-21-
InChIKeyIJXVDVPMDALCDS-DCIBZAAKSA-N
XLogP14.16
TPSA1494.61 Ų
H-Bond Donors40
H-Bond Acceptors92
Rotatable Bonds117
Heavy Atoms347
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005253.17
LogP ≤ 514.16
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1092

Analyze 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate with MolForge

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What is the IUPAC name of 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate (CID 158721142) is 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate is CC(=O)NC(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.CC(=O)NC(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(N)=O.CCOC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.COC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)=N\[H])N(C)C.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CSC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O)=N\[H])N(C)C.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)=N\[H])N(C)C.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CSC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O)=N\[H])N(C)C.
What is the InChIKey of 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
The InChIKey is IJXVDVPMDALCDS-DCIBZAAKSA-N. The full InChI is InChI=1S/C30H33F2N3O9S3.C29H31F2N3O9S3.C29H40N6O8S3.C28H30F2N4O8S3.C28H29F2N3O9S3.C28H38N6O8S3.C24H33N5O6S2.C23H31N5O6S2/c1-5-43-27(39)24(34-16(3)37)13-47-30(42)25(35-17(4)38)14-46-29(41)21-10-18(20-8-7-19(31)11-22(20)32)6-9-26(21)44-28(40)23(12-45)33-15(2)36;1-14(35)32-22(11-44)27(39)43-25-8-5-17(19-7-6-18(30)10-21(19)31)9-20(25)28(40)45-13-24(34-16(3)37)29(41)46-12-23(26(38)42-4)33-15(2)36;1-15-7-8-20(28(41)45-13-22(33-17(3)37)24(39)10-19(30)11-26(31)35(5)6)25(9-15)43-27(40)23(34-18(4)38)14-46-29(42)21(12-44)32-16(2)36;1-13(35)32-21(10-43)26(39)42-24-7-4-16(18-6-5-17(29)9-20(18)30)8-19(24)27(40)44-12-23(34-15(3)37)28(41)45-11-22(25(31)38)33-14(2)36;1-13(34)31-21(10-43)26(39)42-24-7-4-16(18-6-5-17(29)9-20(18)30)8-19(24)27(40)44-12-23(33-15(3)36)28(41)45-11-22(25(37)38)32-14(2)35;1-15(35)31-20(12-43)28(41)45-14-22(33-17(3)37)26(39)42-24-9-7-6-8-19(24)27(40)44-13-21(32-16(2)36)23(38)10-18(29)11-25(30)34(4)5;1-13-6-7-17(21(8-13)35-23(33)18(11-36)27-14(2)30)24(34)37-12-19(28-15(3)31)20(32)9-16(25)10-22(26)29(4)5;1-13(29)26-17(11-35)22(32)34-20-8-6-5-7-16(20)23(33)36-12-18(27-14(2)30)19(31)9-15(24)10-21(25)28(3)4/h6-11,23-25,45H,5,12-14H2,1-4H3,(H,33,36)(H,34,37)(H,35,38);5-10,22-24,44H,11-13H2,1-4H3,(H,32,35)(H,33,36)(H,34,37);7-9,21-23,30-31,44H,10-14H2,1-6H3,(H,32,36)(H,33,37)(H,34,38);4-9,21-23,43H,10-12H2,1-3H3,(H2,31,38)(H,32,35)(H,33,36)(H,34,37);4-9,21-23,43H,10-12H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38);6-9,20-22,29-30,43H,10-14H2,1-5H3,(H,31,35)(H,32,36)(H,33,37);6-8,18-19,25-26,36H,9-12H2,1-5H3,(H,27,30)(H,28,31);5-8,17-18,24-25,35H,9-12H2,1-4H3,(H,26,29)(H,27,30)/b;;30-19-,31-26-;;;29-18-,30-25-;25-16-,26-22-;24-15-,25-21-.
What are the key properties of 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate has a molecular weight of 5253.17 g/mol, XLogP of 14.16, 117 rotatable bonds, 40 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 158721142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).