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[3-(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 166050062

IUPAC2-[[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[3-(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
SMILESC=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)C(=O)C(C(C)C)N1C(=O)c2cc(Oc3cccc(C(F)(F)F)c3)c3c4c(Oc5cccc(C(F)(F)F)c5)cc5c6c(cc(Oc7cccc(C(F)(F)F)c7)c(c7c(Oc8cccc(C(F)(F)F)c8)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
InChIInChI=1S/C86H72F12N4O18/c1-41(2)71(77(107)99(25-29-113-79(109)43(5)6)26-30-114-80(110)44(7)8)101-73(103)55-37-59(117-51-21-13-17-47(33-51)83(87,88)89)65-67-61(119-53-23-15-19-49(35-53)85(93,94)95)39-57-64-58(76(106)102(75(57)105)72(42(3)4)78(108)100(27-31-115-81(111)45(9)10)28-32-116-82(112)46(11)12)40-62(120-54-24-16-20-50(36-54)86(96,97)98)68(70(64)67)66-60(38-56(74(101)104)63(55)69(65)66)118-52-22-14-18-48(34-52)84(90,91)92/h13-24,33-42,71-72H,5,7,9,11,25-32H2,1-4,6,8,10,12H3
InChIKeyMUSDDXDCIZMEQG-UHFFFAOYSA-N
MW1677.51 g/mol
LogP18.36
Rot. Bonds30

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[3-(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[3-(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 166050062) 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[3-(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 Name2-[[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[3-(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 CID166050062
Molecular FormulaC86H72F12N4O18
Molecular Weight1677.51 g/mol
Exact Mass1676.47
IUPAC Name2-[[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[3-(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
SMILESC=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)C(=O)C(C(C)C)N1C(=O)c2cc(Oc3cccc(C(F)(F)F)c3)c3c4c(Oc5cccc(C(F)(F)F)c5)cc5c6c(cc(Oc7cccc(C(F)(F)F)c7)c(c7c(Oc8cccc(C(F)(F)F)c8)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
InChIInChI=1S/C86H72F12N4O18/c1-41(2)71(77(107)99(25-29-113-79(109)43(5)6)26-30-114-80(110)44(7)8)101-73(103)55-37-59(117-51-21-13-17-47(33-51)83(87,88)89)65-67-61(119-53-23-15-19-49(35-53)85(93,94)95)39-57-64-58(76(106)102(75(57)105)72(42(3)4)78(108)100(27-31-115-81(111)45(9)10)28-32-116-82(112)46(11)12)40-62(120-54-24-16-20-50(36-54)86(96,97)98)68(70(64)67)66-60(38-56(74(101)104)63(55)69(65)66)118-52-22-14-18-48(34-52)84(90,91)92/h13-24,33-42,71-72H,5,7,9,11,25-32H2,1-4,6,8,10,12H3
InChIKeyMUSDDXDCIZMEQG-UHFFFAOYSA-N
XLogP18.36
TPSA257.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001677.51
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

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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[3-(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[3-(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 166050062) 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[3-(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[3-(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[3-(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(Oc3cccc(C(F)(F)F)c3)c3c4c(Oc5cccc(C(F)(F)F)c5)cc5c6c(cc(Oc7cccc(C(F)(F)F)c7)c(c7c(Oc8cccc(C(F)(F)F)c8)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[3-(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 MUSDDXDCIZMEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72F12N4O18/c1-41(2)71(77(107)99(25-29-113-79(109)43(5)6)26-30-114-80(110)44(7)8)101-73(103)55-37-59(117-51-21-13-17-47(33-51)83(87,88)89)65-67-61(119-53-23-15-19-49(35-53)85(93,94)95)39-57-64-58(76(106)102(75(57)105)72(42(3)4)78(108)100(27-31-115-81(111)45(9)10)28-32-116-82(112)46(11)12)40-62(120-54-24-16-20-50(36-54)86(96,97)98)68(70(64)67)66-60(38-56(74(101)104)63(55)69(65)66)118-52-22-14-18-48(34-52)84(90,91)92/h13-24,33-42,71-72H,5,7,9,11,25-32H2,1-4,6,8,10,12H3.
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[3-(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[3-(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[3-(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 166050062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).