oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate

C108H86N6O22 — CID 166050185

IUPACoxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate
SMILESCOc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(Cc2cccc4c2oc2ccccc24)C(=O)N(CC(C)C)c2cncc(C(=O)OCC4CO4)c2)C7=O)C(=O)N(C(Cc2cccc4c2oc2ccccc24)C(=O)N(CC(C)C)c2cncc(C(=O)OCC4CO4)c2)C3=O)c1
InChIInChI=1S/C108H86N6O22/c1-57(2)51-111(63-35-61(47-109-49-63)107(121)129-55-73-53-127-73)105(119)83(37-59-19-13-31-77-75-29-9-11-33-85(75)135-99(59)77)113-101(115)79-43-87(131-69-25-15-21-65(39-69)123-5)93-95-89(133-71-27-17-23-67(41-71)125-7)45-81-92-82(46-90(134-72-28-18-24-68(42-72)126-8)96(98(92)95)94-88(44-80(102(113)116)91(79)97(93)94)132-70-26-16-22-66(40-70)124-6)104(118)114(103(81)117)84(38-60-20-14-32-78-76-30-10-12-34-86(76)136-100(60)78)106(120)112(52-58(3)4)64-36-62(48-110-50-64)108(122)130-56-74-54-128-74/h9-36,39-50,57-58,73-74,83-84H,37-38,51-56H2,1-8H3
InChIKeyPYPYPUOOLDCJDZ-UHFFFAOYSA-N
MW1819.90 g/mol
LogP20.43
Rot. Bonds32

About oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate

oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate (PubChem CID 166050185) has the molecular formula C108H86N6O22 and a molecular weight of 1819.90 g/mol. Its IUPAC name is oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate
PubChem CID166050185
Molecular FormulaC108H86N6O22
Molecular Weight1819.90 g/mol
Exact Mass1818.58
IUPAC Nameoxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate
SMILESCOc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(Cc2cccc4c2oc2ccccc24)C(=O)N(CC(C)C)c2cncc(C(=O)OCC4CO4)c2)C7=O)C(=O)N(C(Cc2cccc4c2oc2ccccc24)C(=O)N(CC(C)C)c2cncc(C(=O)OCC4CO4)c2)C3=O)c1
InChIInChI=1S/C108H86N6O22/c1-57(2)51-111(63-35-61(47-109-49-63)107(121)129-55-73-53-127-73)105(119)83(37-59-19-13-31-77-75-29-9-11-33-85(75)135-99(59)77)113-101(115)79-43-87(131-69-25-15-21-65(39-69)123-5)93-95-89(133-71-27-17-23-67(41-71)125-7)45-81-92-82(46-90(134-72-28-18-24-68(42-72)126-8)96(98(92)95)94-88(44-80(102(113)116)91(79)97(93)94)132-70-26-16-22-66(40-70)124-6)104(118)114(103(81)117)84(38-60-20-14-32-78-76-30-10-12-34-86(76)136-100(60)78)106(120)112(52-58(3)4)64-36-62(48-110-50-64)108(122)130-56-74-54-128-74/h9-36,39-50,57-58,73-74,83-84H,37-38,51-56H2,1-8H3
InChIKeyPYPYPUOOLDCJDZ-UHFFFAOYSA-N
XLogP20.43
TPSA318.94 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001819.90
LogP ≤ 520.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate?
The IUPAC name of oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate (CID 166050185) is oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate?
The canonical SMILES for oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate is COc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(Cc2cccc4c2oc2ccccc24)C(=O)N(CC(C)C)c2cncc(C(=O)OCC4CO4)c2)C7=O)C(=O)N(C(Cc2cccc4c2oc2ccccc24)C(=O)N(CC(C)C)c2cncc(C(=O)OCC4CO4)c2)C3=O)c1.
What is the InChIKey of oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate?
The InChIKey is PYPYPUOOLDCJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H86N6O22/c1-57(2)51-111(63-35-61(47-109-49-63)107(121)129-55-73-53-127-73)105(119)83(37-59-19-13-31-77-75-29-9-11-33-85(75)135-99(59)77)113-101(115)79-43-87(131-69-25-15-21-65(39-69)123-5)93-95-89(133-71-27-17-23-67(41-71)125-7)45-81-92-82(46-90(134-72-28-18-24-68(42-72)126-8)96(98(92)95)94-88(44-80(102(113)116)91(79)97(93)94)132-70-26-16-22-66(40-70)124-6)104(118)114(103(81)117)84(38-60-20-14-32-78-76-30-10-12-34-86(76)136-100(60)78)106(120)112(52-58(3)4)64-36-62(48-110-50-64)108(122)130-56-74-54-128-74/h9-36,39-50,57-58,73-74,83-84H,37-38,51-56H2,1-8H3.
What are the key properties of oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate?
oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate has a molecular weight of 1819.90 g/mol, XLogP of 20.43, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 5-[[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[2-methylpropyl-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-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]propanoyl]-(2-methylpropyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 166050185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).