[3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate

C110H108N4O24 — CID 166049154

IUPAC[3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCC(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(OC7CCCC(OC(=O)C=C)C7)cc6)c6c7c(Oc8ccc(OC9CCCC(OC(=O)C=C)C9)cc8)cc8c9c(cc(Oc%10ccc(OC%11CCCC(OC(=O)C=C)C%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)NCCOCC)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)NCCOCC)C4=O)cc2)C1
InChIInChI=1S/C110H108N4O24/c1-7-93(115)135-79-31-19-27-75(57-79)127-67-35-43-71(44-36-67)131-89-61-83-97-84(108(122)113(107(83)121)87(55-65-23-15-13-16-24-65)105(119)111-51-53-125-11-5)63-91(133-73-47-39-69(40-48-73)129-77-29-21-33-81(59-77)137-95(117)9-3)101-102-92(134-74-49-41-70(42-50-74)130-78-30-22-34-82(60-78)138-96(118)10-4)64-86-98-85(109(123)114(110(86)124)88(56-66-25-17-14-18-26-66)106(120)112-52-54-126-12-6)62-90(100(104(98)102)99(89)103(97)101)132-72-45-37-68(38-46-72)128-76-28-20-32-80(58-76)136-94(116)8-2/h7-10,13-18,23-26,35-50,61-64,75-82,87-88H,1-4,11-12,19-22,27-34,51-60H2,5-6H3,(H,111,119)(H,112,120)
InChIKeyAQAQNUGFFLLYPQ-UHFFFAOYSA-N
MW1870.08 g/mol
LogP19.30
Rot. Bonds40

About [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate

[3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate (PubChem CID 166049154) has the molecular formula C110H108N4O24 and a molecular weight of 1870.08 g/mol. Its IUPAC name is [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate
PubChem CID166049154
Molecular FormulaC110H108N4O24
Molecular Weight1870.08 g/mol
Exact Mass1868.74
IUPAC Name[3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCC(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(OC7CCCC(OC(=O)C=C)C7)cc6)c6c7c(Oc8ccc(OC9CCCC(OC(=O)C=C)C9)cc8)cc8c9c(cc(Oc%10ccc(OC%11CCCC(OC(=O)C=C)C%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)NCCOCC)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)NCCOCC)C4=O)cc2)C1
InChIInChI=1S/C110H108N4O24/c1-7-93(115)135-79-31-19-27-75(57-79)127-67-35-43-71(44-36-67)131-89-61-83-97-84(108(122)113(107(83)121)87(55-65-23-15-13-16-24-65)105(119)111-51-53-125-11-5)63-91(133-73-47-39-69(40-48-73)129-77-29-21-33-81(59-77)137-95(117)9-3)101-102-92(134-74-49-41-70(42-50-74)130-78-30-22-34-82(60-78)138-96(118)10-4)64-86-98-85(109(123)114(110(86)124)88(56-66-25-17-14-18-26-66)106(120)112-52-54-126-12-6)62-90(100(104(98)102)99(89)103(97)101)132-72-45-37-68(38-46-72)128-76-28-20-32-80(58-76)136-94(116)8-2/h7-10,13-18,23-26,35-50,61-64,75-82,87-88H,1-4,11-12,19-22,27-34,51-60H2,5-6H3,(H,111,119)(H,112,120)
InChIKeyAQAQNUGFFLLYPQ-UHFFFAOYSA-N
XLogP19.30
TPSA330.46 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.08
LogP ≤ 519.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate?
The IUPAC name of [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate (CID 166049154) is [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate.
What is the SMILES notation for [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate?
The canonical SMILES for [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate is C=CC(=O)OC1CCCC(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(OC7CCCC(OC(=O)C=C)C7)cc6)c6c7c(Oc8ccc(OC9CCCC(OC(=O)C=C)C9)cc8)cc8c9c(cc(Oc%10ccc(OC%11CCCC(OC(=O)C=C)C%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)NCCOCC)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)NCCOCC)C4=O)cc2)C1.
What is the InChIKey of [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate?
The InChIKey is AQAQNUGFFLLYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H108N4O24/c1-7-93(115)135-79-31-19-27-75(57-79)127-67-35-43-71(44-36-67)131-89-61-83-97-84(108(122)113(107(83)121)87(55-65-23-15-13-16-24-65)105(119)111-51-53-125-11-5)63-91(133-73-47-39-69(40-48-73)129-77-29-21-33-81(59-77)137-95(117)9-3)101-102-92(134-74-49-41-70(42-50-74)130-78-30-22-34-82(60-78)138-96(118)10-4)64-86-98-85(109(123)114(110(86)124)88(56-66-25-17-14-18-26-66)106(120)112-52-54-126-12-6)62-90(100(104(98)102)99(89)103(97)101)132-72-45-37-68(38-46-72)128-76-28-20-32-80(58-76)136-94(116)8-2/h7-10,13-18,23-26,35-50,61-64,75-82,87-88H,1-4,11-12,19-22,27-34,51-60H2,5-6H3,(H,111,119)(H,112,120).
What are the key properties of [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate?
[3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate has a molecular weight of 1870.08 g/mol, XLogP of 19.30, 40 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[7,18-bis[1-(2-ethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxycyclohexyl)oxyphenoxy]-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]phenoxy]cyclohexyl] prop-2-enoate is sourced from PubChem (CID 166049154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).