2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate

C80H74F4N6O14 — CID 166050255

IUPAC2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1CCN(C(=O)C(CC(C)C)N2C(=O)c3cc(Oc4cccc(F)c4)c4c5c(Oc6cccc(F)c6)cc6c7c(cc(Oc8cccc(F)c8)c(c8c(Oc9cccc(F)c9)cc(c3c48)C2=O)c75)C(=O)N(C(CC(C)C)C(=O)N2CCN(CCOC(=O)C(=C)C)CC2)C6=O)CC1
InChIInChI=1S/C80H74F4N6O14/c1-43(2)33-59(77(95)87-25-21-85(22-26-87)29-31-99-79(97)45(5)6)89-73(91)55-39-61(101-51-17-9-13-47(81)35-51)67-69-63(103-53-19-11-15-49(83)37-53)41-57-66-58(76(94)90(75(57)93)60(34-44(3)4)78(96)88-27-23-86(24-28-88)30-32-100-80(98)46(7)8)42-64(104-54-20-12-16-50(84)38-54)70(72(66)69)68-62(102-52-18-10-14-48(82)36-52)40-56(74(89)92)65(55)71(67)68/h9-20,35-44,59-60H,5,7,21-34H2,1-4,6,8H3
InChIKeyPVNMHOLULPWOPK-UHFFFAOYSA-N
MW1419.49 g/mol
LogP14.01
Rot. Bonds24

About 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate

2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate (PubChem CID 166050255) has the molecular formula C80H74F4N6O14 and a molecular weight of 1419.49 g/mol. Its IUPAC name is 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate
PubChem CID166050255
Molecular FormulaC80H74F4N6O14
Molecular Weight1419.49 g/mol
Exact Mass1418.52
IUPAC Name2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1CCN(C(=O)C(CC(C)C)N2C(=O)c3cc(Oc4cccc(F)c4)c4c5c(Oc6cccc(F)c6)cc6c7c(cc(Oc8cccc(F)c8)c(c8c(Oc9cccc(F)c9)cc(c3c48)C2=O)c75)C(=O)N(C(CC(C)C)C(=O)N2CCN(CCOC(=O)C(=C)C)CC2)C6=O)CC1
InChIInChI=1S/C80H74F4N6O14/c1-43(2)33-59(77(95)87-25-21-85(22-26-87)29-31-99-79(97)45(5)6)89-73(91)55-39-61(101-51-17-9-13-47(81)35-51)67-69-63(103-53-19-11-15-49(83)37-53)41-57-66-58(76(94)90(75(57)93)60(34-44(3)4)78(96)88-27-23-86(24-28-88)30-32-100-80(98)46(7)8)42-64(104-54-20-12-16-50(84)38-54)70(72(66)69)68-62(102-52-18-10-14-48(82)36-52)40-56(74(89)92)65(55)71(67)68/h9-20,35-44,59-60H,5,7,21-34H2,1-4,6,8H3
InChIKeyPVNMHOLULPWOPK-UHFFFAOYSA-N
XLogP14.01
TPSA211.38 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.49
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

Analyze 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate (CID 166050255) is 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN1CCN(C(=O)C(CC(C)C)N2C(=O)c3cc(Oc4cccc(F)c4)c4c5c(Oc6cccc(F)c6)cc6c7c(cc(Oc8cccc(F)c8)c(c8c(Oc9cccc(F)c9)cc(c3c48)C2=O)c75)C(=O)N(C(CC(C)C)C(=O)N2CCN(CCOC(=O)C(=C)C)CC2)C6=O)CC1.
What is the InChIKey of 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is PVNMHOLULPWOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H74F4N6O14/c1-43(2)33-59(77(95)87-25-21-85(22-26-87)29-31-99-79(97)45(5)6)89-73(91)55-39-61(101-51-17-9-13-47(81)35-51)67-69-63(103-53-19-11-15-49(83)37-53)41-57-66-58(76(94)90(75(57)93)60(34-44(3)4)78(96)88-27-23-86(24-28-88)30-32-100-80(98)46(7)8)42-64(104-54-20-12-16-50(84)38-54)70(72(66)69)68-62(102-52-18-10-14-48(82)36-52)40-56(74(89)92)65(55)71(67)68/h9-20,35-44,59-60H,5,7,21-34H2,1-4,6,8H3.
What are the key properties of 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate?
2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 1419.49 g/mol, XLogP of 14.01, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-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-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 166050255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).