[2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid

C282H308B8F8Ge4N16O24 — CID 159728065

IUPAC[2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid
SMILESC=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccc(F)cc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccc(F)cc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12
InChIInChI=1S/C72H76B2F6GeN4O6.C70H76B2F2GeN4O6.2C70H78B2GeN4O6/c1-10-47-20-26-58-66(34-47)81(7,8)67-39-54(82-9)25-28-59(67)69(58)60-37-48(21-19-46(60)6)49-22-27-57-61(38-49)63(43-84(32-14-13-18-68(86)44(2)3)40-50-35-52(71(75,76)77)23-29-64(50)73(88)89)56-17-12-11-16-55(56)62(57)42-85(33-15-31-83-70(87)45(4)5)41-51-36-53(72(78,79)80)24-30-65(51)74(90)91;1-10-47-20-28-58-66(34-47)75(7,8)67-39-54(76-9)27-30-59(67)69(58)60-35-48(21-19-46(60)6)49-24-29-57-61(36-49)63(43-78(32-14-13-18-68(80)44(2)3)40-50-22-25-52(73)37-64(50)71(82)83)56-17-12-11-16-55(56)62(57)42-79(33-15-31-77-70(81)45(4)5)41-51-23-26-53(74)38-65(51)72(84)85;2*1-10-49-28-32-58-66(38-49)73(7,8)67-41-54(74-9)31-34-59(67)69(58)60-39-50(29-27-48(60)6)51-30-33-57-61(40-51)63(45-76(36-18-17-26-68(78)46(2)3)42-52-20-11-15-24-64(52)71(80)81)56-23-14-13-22-55(56)62(57)44-77(37-19-35-75-70(79)47(4)5)43-53-21-12-16-25-65(53)72(82)83/h10-12,16-17,19-30,34-39,82,88-91H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,83,87);10-12,16-17,19-30,34-39,76,82-85H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,77,81);2*10-16,20-25,27-34,38-41,74,80-83H,2,4,17-19,26,35-37,42-45H2,1,3,5-9H3,(H,75,79)/b2*47-10+;2*49-10+
InChIKeyNAWOFZWFQPIBEC-WDJUWPNFSA-N
MW4834.57 g/mol
LogP34.14
Rot. Bonds96

About [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid

[2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 159728065) has the molecular formula C282H308B8F8Ge4N16O24 and a molecular weight of 4834.57 g/mol. Its IUPAC name is [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid
PubChem CID159728065
Molecular FormulaC282H308B8F8Ge4N16O24
Molecular Weight4834.57 g/mol
Exact Mass4838.08
IUPAC Name[2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid
SMILESC=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccc(F)cc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccc(F)cc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12
InChIInChI=1S/C72H76B2F6GeN4O6.C70H76B2F2GeN4O6.2C70H78B2GeN4O6/c1-10-47-20-26-58-66(34-47)81(7,8)67-39-54(82-9)25-28-59(67)69(58)60-37-48(21-19-46(60)6)49-22-27-57-61(38-49)63(43-84(32-14-13-18-68(86)44(2)3)40-50-35-52(71(75,76)77)23-29-64(50)73(88)89)56-17-12-11-16-55(56)62(57)42-85(33-15-31-83-70(87)45(4)5)41-51-36-53(72(78,79)80)24-30-65(51)74(90)91;1-10-47-20-28-58-66(34-47)75(7,8)67-39-54(76-9)27-30-59(67)69(58)60-35-48(21-19-46(60)6)49-24-29-57-61(36-49)63(43-78(32-14-13-18-68(80)44(2)3)40-50-22-25-52(73)37-64(50)71(82)83)56-17-12-11-16-55(56)62(57)42-79(33-15-31-77-70(81)45(4)5)41-51-23-26-53(74)38-65(51)72(84)85;2*1-10-49-28-32-58-66(38-49)73(7,8)67-41-54(74-9)31-34-59(67)69(58)60-39-50(29-27-48(60)6)51-30-33-57-61(40-51)63(45-76(36-18-17-26-68(78)46(2)3)42-52-20-11-15-24-64(52)71(80)81)56-23-14-13-22-55(56)62(57)44-77(37-19-35-75-70(79)47(4)5)43-53-21-12-16-25-65(53)72(82)83/h10-12,16-17,19-30,34-39,82,88-91H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,83,87);10-12,16-17,19-30,34-39,76,82-85H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,77,81);2*10-16,20-25,27-34,38-41,74,80-83H,2,4,17-19,26,35-37,42-45H2,1,3,5-9H3,(H,75,79)/b2*47-10+;2*49-10+
InChIKeyNAWOFZWFQPIBEC-WDJUWPNFSA-N
XLogP34.14
TPSA582.40 Ų
H-Bond Donors24
H-Bond Acceptors36
Rotatable Bonds96
Heavy Atoms342
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004834.57
LogP ≤ 534.14
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1036

Analyze [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid (CID 159728065) is [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid is C=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccc(F)cc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccc(F)cc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Ge](C)(C)c5cc(NC)ccc54)c3)cc12.
What is the InChIKey of [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is NAWOFZWFQPIBEC-WDJUWPNFSA-N. The full InChI is InChI=1S/C72H76B2F6GeN4O6.C70H76B2F2GeN4O6.2C70H78B2GeN4O6/c1-10-47-20-26-58-66(34-47)81(7,8)67-39-54(82-9)25-28-59(67)69(58)60-37-48(21-19-46(60)6)49-22-27-57-61(38-49)63(43-84(32-14-13-18-68(86)44(2)3)40-50-35-52(71(75,76)77)23-29-64(50)73(88)89)56-17-12-11-16-55(56)62(57)42-85(33-15-31-83-70(87)45(4)5)41-51-36-53(72(78,79)80)24-30-65(51)74(90)91;1-10-47-20-28-58-66(34-47)75(7,8)67-39-54(76-9)27-30-59(67)69(58)60-35-48(21-19-46(60)6)49-24-29-57-61(36-49)63(43-78(32-14-13-18-68(80)44(2)3)40-50-22-25-52(73)37-64(50)71(82)83)56-17-12-11-16-55(56)62(57)42-79(33-15-31-77-70(81)45(4)5)41-51-23-26-53(74)38-65(51)72(84)85;2*1-10-49-28-32-58-66(38-49)73(7,8)67-41-54(74-9)31-34-59(67)69(58)60-39-50(29-27-48(60)6)51-30-33-57-61(40-51)63(45-76(36-18-17-26-68(78)46(2)3)42-52-20-11-15-24-64(52)71(80)81)56-23-14-13-22-55(56)62(57)44-77(37-19-35-75-70(79)47(4)5)43-53-21-12-16-25-65(53)72(82)83/h10-12,16-17,19-30,34-39,82,88-91H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,83,87);10-12,16-17,19-30,34-39,76,82-85H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,77,81);2*10-16,20-25,27-34,38-41,74,80-83H,2,4,17-19,26,35-37,42-45H2,1,3,5-9H3,(H,75,79)/b2*47-10+;2*49-10+.
What are the key properties of [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?
[2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 4834.57 g/mol, XLogP of 34.14, 96 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;bis([2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid);[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzogermin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 159728065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).