N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide

C168H142F12N18O28 — CID 167649870

About N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide

N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide (PubChem CID 167649870) has the molecular formula C168H142F12N18O28 and a molecular weight of 3089.06 g/mol. Its IUPAC name is N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide
• PubChem CID: 167649870
• Molecular Formula: C168H142F12N18O28
• Molecular Weight: 3089.06 g/mol
• Exact Mass: 3087.00
• IUPAC Name: N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide
• SMILES: C=C(C)C(=O)NCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCNC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(CC(=O)NC(C(F)(F)F)C(F)(F)F)C7=O)C(=O)N(CC(=O)NC(C(F)(F)F)C(F)(F)F)C3=O)cc1.C=C(C)C(=O)NCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCNC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(CC(=O)Nc2ccncc2)C7=O)C(=O)N(CC(=O)Nc2ccncc2)C3=O)cc1
• InChI: InChI=1S/C86H74N10O14.C82H68F12N8O14/c1-47(2)79(99)89-37-25-51-9-17-57(18-10-51)107-65-41-61-71-62(84(104)95(83(61)103)45-69(97)93-55-29-33-87-34-30-55)43-67(109-59-21-13-53(14-22-59)27-39-91-81(101)49(5)6)75-76-68(110-60-23-15-54(16-24-60)28-40-92-82(102)50(7)8)44-64-72-63(85(105)96(86(64)106)46-70(98)94-56-31-35-88-36-32-56)42-66(74(78(72)76)73(65)77(71)75)108-58-19-11-52(12-20-58)26-38-90-80(100)48(3)4;1-39(2)69(105)95-29-25-43-9-17-47(18-10-43)113-55-33-51-61-52(74(110)101(73(51)109)37-59(103)99-77(79(83,84)85)80(86,87)88)35-57(115-49-21-13-45(14-22-49)27-31-97-71(107)41(5)6)65-66-58(116-50-23-15-46(16-24-50)28-32-98-72(108)42(7)8)36-54-62-53(75(111)102(76(54)112)38-60(104)100-78(81(89,90)91)82(92,93)94)34-56(64(68(62)66)63(55)67(61)65)114-48-19-11-44(12-20-48)26-30-96-70(106)40(3)4/h9-24,29-36,41-44H,1,3,5,7,25-28,37-40,45-46H2,2,4,6,8H3,(H,89,99)(H,90,100)(H,91,101)(H,92,102)(H,87,93,97)(H,88,94,98);9-24,33-36,77-78H,1,3,5,7,25-32,37-38H2,2,4,6,8H3,(H,95,105)(H,96,106)(H,97,107)(H,98,108)(H,99,103)(H,100,104)
• InChIKey: QKKUQCQCOMWWRQ-UHFFFAOYSA-N
• XLogP: 27.36
• TPSA: 598.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 60
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3089.06
LogP ≤ 5	27.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide?

The IUPAC name of N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide (CID 167649870) is N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide.

What is the SMILES notation for N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide?

The canonical SMILES for N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide is C=C(C)C(=O)NCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCNC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(CC(=O)NC(C(F)(F)F)C(F)(F)F)C7=O)C(=O)N(CC(=O)NC(C(F)(F)F)C(F)(F)F)C3=O)cc1.C=C(C)C(=O)NCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCNC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(CC(=O)Nc2ccncc2)C7=O)C(=O)N(CC(=O)Nc2ccncc2)C3=O)cc1.

What is the InChIKey of N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide?

The InChIKey is QKKUQCQCOMWWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H74N10O14.C82H68F12N8O14/c1-47(2)79(99)89-37-25-51-9-17-57(18-10-51)107-65-41-61-71-62(84(104)95(83(61)103)45-69(97)93-55-29-33-87-34-30-55)43-67(109-59-21-13-53(14-22-59)27-39-91-81(101)49(5)6)75-76-68(110-60-23-15-54(16-24-60)28-40-92-82(102)50(7)8)44-64-72-63(85(105)96(86(64)106)46-70(98)94-56-31-35-88-36-32-56)42-66(74(78(72)76)73(65)77(71)75)108-58-19-11-52(12-20-58)26-38-90-80(100)48(3)4;1-39(2)69(105)95-29-25-43-9-17-47(18-10-43)113-55-33-51-61-52(74(110)101(73(51)109)37-59(103)99-77(79(83,84)85)80(86,87)88)35-57(115-49-21-13-45(14-22-49)27-31-97-71(107)41(5)6)65-66-58(116-50-23-15-46(16-24-50)28-32-98-72(108)42(7)8)36-54-62-53(75(111)102(76(54)112)38-60(104)100-78(81(89,90)91)82(92,93)94)34-56(64(68(62)66)63(55)67(61)65)114-48-19-11-44(12-20-48)26-30-96-70(106)40(3)4/h9-24,29-36,41-44H,1,3,5,7,25-28,37-40,45-46H2,2,4,6,8H3,(H,89,99)(H,90,100)(H,91,101)(H,92,102)(H,87,93,97)(H,88,94,98);9-24,33-36,77-78H,1,3,5,7,25-32,37-38H2,2,4,6,8H3,(H,95,105)(H,96,106)(H,97,107)(H,98,108)(H,99,103)(H,100,104).

What are the key properties of N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide?

N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide has a molecular weight of 3089.06 g/mol, XLogP of 27.36, 60 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[7,18-bis[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)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-enamide;2-methyl-N-[2-[4-[[14,22,26-tris[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[2-oxo-2-(pyridin-4-ylamino)ethyl]-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]prop-2-enamide is sourced from PubChem (CID 167649870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).