[3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate

C220H166F12N10O44 — CID 167545062

About [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate

[3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate (PubChem CID 167545062) has the molecular formula C220H166F12N10O44 and a molecular weight of 3881.75 g/mol. Its IUPAC name is [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate
• PubChem CID: 167545062
• Molecular Formula: C220H166F12N10O44
• Molecular Weight: 3881.75 g/mol
• Exact Mass: 3879.09
• IUPAC Name: [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate
• SMILES: C=CC(=O)OC1CCCC(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(OC7CCCC(OC(=O)C=C)C7)cc6)c6c7c(Oc8ccc(OC9CCCC(OC(=O)C=C)C9)cc8)cc8c9c(cc(Oc%10ccc(OC%11CCCC(OC(=O)C=C)C%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)Nc3ccncc3)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)Nc3ccncc3)C4=O)cc2)C1.C=CC(=O)Oc1cccc(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(Oc7cccc(OC(=O)C=C)c7)cc6)c6c7c(Oc8ccc(Oc9cccc(OC(=O)C=C)c9)cc8)cc8c9c(cc(Oc%10ccc(Oc%11cccc(OC(=O)C=C)c%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)NC(C(F)(F)F)C(F)(F)F)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)NC(C(F)(F)F)C(F)(F)F)C4=O)cc2)c1
• InChI: InChI=1S/C112H98N6O22.C108H68F12N4O22/c1-5-95(119)137-81-27-15-23-77(57-81)129-69-31-39-73(40-32-69)133-91-61-85-99-86(110(126)117(109(85)125)89(55-65-19-11-9-12-20-65)107(123)115-67-47-51-113-52-48-67)63-93(135-75-43-35-71(36-44-75)131-79-25-17-29-83(59-79)139-97(121)7-3)103-104-94(136-76-45-37-72(38-46-76)132-80-26-18-30-84(60-80)140-98(122)8-4)64-88-100-87(111(127)118(112(88)128)90(56-66-21-13-10-14-22-66)108(124)116-68-49-53-114-54-50-68)62-92(102(106(100)104)101(91)105(99)103)134-74-41-33-70(34-42-74)130-78-24-16-28-82(58-78)138-96(120)6-2;1-5-85(125)143-71-27-15-23-67(49-71)135-59-31-39-63(40-32-59)139-81-53-75-89-76(100(132)123(99(75)131)79(47-57-19-11-9-12-20-57)97(129)121-103(105(109,110)111)106(112,113)114)55-83(141-65-43-35-61(36-44-65)137-69-25-17-29-73(51-69)145-87(127)7-3)93-94-84(142-66-45-37-62(38-46-66)138-70-26-18-30-74(52-70)146-88(128)8-4)56-78-90-77(101(133)124(102(78)134)80(48-58-21-13-10-14-22-58)98(130)122-104(107(115,116)117)108(118,119)120)54-82(92(96(90)94)91(81)95(89)93)140-64-41-33-60(34-42-64)136-68-24-16-28-72(50-68)144-86(126)6-2/h5-14,19-22,31-54,61-64,77-84,89-90H,1-4,15-18,23-30,55-60H2,(H,113,115,123)(H,114,116,124);5-46,49-56,79-80,103-104H,1-4,47-48H2,(H,121,129)(H,122,130)
• InChIKey: BRKIRVKIDVVSRS-UHFFFAOYSA-N
• XLogP: 45.14
• TPSA: 649.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 46
• Rotatable Bonds: 68
• Heavy Atoms: 286
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3881.75
LogP ≤ 5	45.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate?

The IUPAC name of [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate (CID 167545062) is [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate.

What is the SMILES notation for [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate?

The canonical SMILES for [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate is C=CC(=O)OC1CCCC(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(OC7CCCC(OC(=O)C=C)C7)cc6)c6c7c(Oc8ccc(OC9CCCC(OC(=O)C=C)C9)cc8)cc8c9c(cc(Oc%10ccc(OC%11CCCC(OC(=O)C=C)C%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)Nc3ccncc3)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)Nc3ccncc3)C4=O)cc2)C1.C=CC(=O)Oc1cccc(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(Oc7cccc(OC(=O)C=C)c7)cc6)c6c7c(Oc8ccc(Oc9cccc(OC(=O)C=C)c9)cc8)cc8c9c(cc(Oc%10ccc(Oc%11cccc(OC(=O)C=C)c%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)NC(C(F)(F)F)C(F)(F)F)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)NC(C(F)(F)F)C(F)(F)F)C4=O)cc2)c1.

What is the InChIKey of [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate?

The InChIKey is BRKIRVKIDVVSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H98N6O22.C108H68F12N4O22/c1-5-95(119)137-81-27-15-23-77(57-81)129-69-31-39-73(40-32-69)133-91-61-85-99-86(110(126)117(109(85)125)89(55-65-19-11-9-12-20-65)107(123)115-67-47-51-113-52-48-67)63-93(135-75-43-35-71(36-44-75)131-79-25-17-29-83(59-79)139-97(121)7-3)103-104-94(136-76-45-37-72(38-46-76)132-80-26-18-30-84(60-80)140-98(122)8-4)64-88-100-87(111(127)118(112(88)128)90(56-66-21-13-10-14-22-66)108(124)116-68-49-53-114-54-50-68)62-92(102(106(100)104)101(91)105(99)103)134-74-41-33-70(34-42-74)130-78-24-16-28-82(58-78)138-96(120)6-2;1-5-85(125)143-71-27-15-23-67(49-71)135-59-31-39-63(40-32-59)139-81-53-75-89-76(100(132)123(99(75)131)79(47-57-19-11-9-12-20-57)97(129)121-103(105(109,110)111)106(112,113)114)55-83(141-65-43-35-61(36-44-65)137-69-25-17-29-73(51-69)145-87(127)7-3)93-94-84(142-66-45-37-62(38-46-66)138-70-26-18-30-74(52-70)146-88(128)8-4)56-78-90-77(101(133)124(102(78)134)80(48-58-21-13-10-14-22-58)98(130)122-104(107(115,116)117)108(118,119)120)54-82(92(96(90)94)91(81)95(89)93)140-64-41-33-60(34-42-64)136-68-24-16-28-72(50-68)144-86(126)6-2/h5-14,19-22,31-54,61-64,77-84,89-90H,1-4,15-18,23-30,55-60H2,(H,113,115,123)(H,114,116,124);5-46,49-56,79-80,103-104H,1-4,47-48H2,(H,121,129)(H,122,130).

What are the key properties of [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate?

[3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate has a molecular weight of 3881.75 g/mol, XLogP of 45.14, 68 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]phenyl] prop-2-enoate;[3-[4-[[6,8,17,19-tetraoxo-7,18-bis[1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenoxy]cyclohexyl] prop-2-enoate is sourced from PubChem (CID 167545062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).