2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate

C184H166F12N10O36 — CID 167630552

About 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate

2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 167630552) has the molecular formula C184H166F12N10O36 and a molecular weight of 3321.36 g/mol. Its IUPAC name is 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 167630552
• Molecular Formula: C184H166F12N10O36
• Molecular Weight: 3321.36 g/mol
• Exact Mass: 3319.13
• IUPAC Name: 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)NC(C(F)(F)F)C(F)(F)F)C7=O)C(=O)N(C(CC(C)C)C(=O)NC(C(F)(F)F)C(F)(F)F)C3=O)cc1.C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)Nc2ccncc2)C7=O)C(=O)N(C(CC(C)C)C(=O)Nc2ccncc2)C3=O)cc1
• InChI: InChI=1S/C94H86N6O18.C90H80F12N4O18/c1-51(2)45-71(85(101)97-61-29-37-95-38-30-61)99-87(103)67-47-73(115-63-21-13-57(14-22-63)33-41-111-91(107)53(5)6)79-81-75(117-65-25-17-59(18-26-65)35-43-113-93(109)55(9)10)49-69-78-70(90(106)100(89(69)105)72(46-52(3)4)86(102)98-62-31-39-96-40-32-62)50-76(118-66-27-19-60(20-28-66)36-44-114-94(110)56(11)12)82(84(78)81)80-74(48-68(88(99)104)77(67)83(79)80)116-64-23-15-58(16-24-64)34-42-112-92(108)54(7)8;1-43(2)37-61(75(107)103-85(87(91,92)93)88(94,95)96)105-77(109)57-39-63(121-53-21-13-49(14-22-53)29-33-117-81(113)45(5)6)69-71-65(123-55-25-17-51(18-26-55)31-35-119-83(115)47(9)10)41-59-68-60(80(112)106(79(59)111)62(38-44(3)4)76(108)104-86(89(97,98)99)90(100,101)102)42-66(124-56-27-19-52(20-28-56)32-36-120-84(116)48(11)12)72(74(68)71)70-64(40-58(78(105)110)67(57)73(69)70)122-54-23-15-50(16-24-54)30-34-118-82(114)46(7)8/h13-32,37-40,47-52,71-72H,5,7,9,11,33-36,41-46H2,1-4,6,8,10,12H3,(H,95,97,101)(H,96,98,102);13-28,39-44,61-62,85-86H,5,7,9,11,29-38H2,1-4,6,8,10,12H3,(H,103,107)(H,104,108)
• InChIKey: NSQJPSNOVSVWBP-UHFFFAOYSA-N
• XLogP: 36.44
• TPSA: 575.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 68
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3321.36
LogP ≤ 5	36.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate (CID 167630552) is 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)NC(C(F)(F)F)C(F)(F)F)C7=O)C(=O)N(C(CC(C)C)C(=O)NC(C(F)(F)F)C(F)(F)F)C3=O)cc1.C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)Nc2ccncc2)C7=O)C(=O)N(C(CC(C)C)C(=O)Nc2ccncc2)C3=O)cc1.

What is the InChIKey of 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is NSQJPSNOVSVWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H86N6O18.C90H80F12N4O18/c1-51(2)45-71(85(101)97-61-29-37-95-38-30-61)99-87(103)67-47-73(115-63-21-13-57(14-22-63)33-41-111-91(107)53(5)6)79-81-75(117-65-25-17-59(18-26-65)35-43-113-93(109)55(9)10)49-69-78-70(90(106)100(89(69)105)72(46-52(3)4)86(102)98-62-31-39-96-40-32-62)50-76(118-66-27-19-60(20-28-66)36-44-114-94(110)56(11)12)82(84(78)81)80-74(48-68(88(99)104)77(67)83(79)80)116-64-23-15-58(16-24-64)34-42-112-92(108)54(7)8;1-43(2)37-61(75(107)103-85(87(91,92)93)88(94,95)96)105-77(109)57-39-63(121-53-21-13-49(14-22-53)29-33-117-81(113)45(5)6)69-71-65(123-55-25-17-51(18-26-55)31-35-119-83(115)47(9)10)41-59-68-60(80(112)106(79(59)111)62(38-44(3)4)76(108)104-86(89(97,98)99)90(100,101)102)42-66(124-56-27-19-52(20-28-56)32-36-120-84(116)48(11)12)72(74(68)71)70-64(40-58(78(105)110)67(57)73(69)70)122-54-23-15-50(16-24-54)30-34-118-82(114)46(7)8/h13-32,37-40,47-52,71-72H,5,7,9,11,33-36,41-46H2,1-4,6,8,10,12H3,(H,95,97,101)(H,96,98,102);13-28,39-44,61-62,85-86H,5,7,9,11,29-38H2,1-4,6,8,10,12H3,(H,103,107)(H,104,108).

What are the key properties of 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate?

2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 3321.36 g/mol, XLogP of 36.44, 68 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-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]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 167630552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).