2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate

C86H72F12N4O18 — CID 167211149

About 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate

2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 167211149) has the molecular formula C86H72F12N4O18 and a molecular weight of 1677.51 g/mol. Its IUPAC name is 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
• PubChem CID: 167211149
• Molecular Formula: C86H72F12N4O18
• Molecular Weight: 1677.51 g/mol
• Exact Mass: 1676.47
• IUPAC Name: 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)C(=O)C(C(C)C)N1C(=O)c2cc(Oc3ccc(C(F)(F)F)cc3)c3c4c(Oc5ccc(C(F)(F)F)cc5)cc5c6c(cc(Oc7ccc(C(F)(F)F)cc7)c(c7c(Oc8ccc(C(F)(F)F)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)C(C)C)C5=O
• InChI: InChI=1S/C86H72F12N4O18/c1-41(2)71(77(107)99(29-33-113-79(109)43(5)6)30-34-114-80(110)44(7)8)101-73(103)55-37-59(117-51-21-13-47(14-22-51)83(87,88)89)65-67-61(119-53-25-17-49(18-26-53)85(93,94)95)39-57-64-58(76(106)102(75(57)105)72(42(3)4)78(108)100(31-35-115-81(111)45(9)10)32-36-116-82(112)46(11)12)40-62(120-54-27-19-50(20-28-54)86(96,97)98)68(70(64)67)66-60(38-56(74(101)104)63(55)69(65)66)118-52-23-15-48(16-24-52)84(90,91)92/h13-28,37-42,71-72H,5,7,9,11,29-36H2,1-4,6,8,10,12H3
• InChIKey: ASMPHPKEXQIPFY-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 257.50 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.51
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate (CID 167211149) is 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)C(=O)C(C(C)C)N1C(=O)c2cc(Oc3ccc(C(F)(F)F)cc3)c3c4c(Oc5ccc(C(F)(F)F)cc5)cc5c6c(cc(Oc7ccc(C(F)(F)F)cc7)c(c7c(Oc8ccc(C(F)(F)F)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)C(C)C)C5=O.

What is the InChIKey of 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?

The InChIKey is ASMPHPKEXQIPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72F12N4O18/c1-41(2)71(77(107)99(29-33-113-79(109)43(5)6)30-34-114-80(110)44(7)8)101-73(103)55-37-59(117-51-21-13-47(14-22-51)83(87,88)89)65-67-61(119-53-25-17-49(18-26-53)85(93,94)95)39-57-64-58(76(106)102(75(57)105)72(42(3)4)78(108)100(31-35-115-81(111)45(9)10)32-36-116-82(112)46(11)12)40-62(120-54-27-19-50(20-28-54)86(96,97)98)68(70(64)67)66-60(38-56(74(101)104)63(55)69(65)66)118-52-23-15-48(16-24-52)84(90,91)92/h13-28,37-42,71-72H,5,7,9,11,29-36H2,1-4,6,8,10,12H3.

What are the key properties of 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?

2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 1677.51 g/mol, XLogP of 18.36, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)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-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 167211149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).