oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate

C98H94F6N8O16 — CID 167210905

IUPACoxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N2CCN(c4cncc(C(=O)OCC5CO5)c4)CC2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N2CCN(c4cncc(C(=O)OCC5CO5)c4)CC2)C3=O)cc1
InChIInChI=1S/C98H94F6N8O16/c1-93(2,3)55-13-21-61(22-14-55)125-73-39-67-77-68(86(114)111(85(67)113)71(43-97(99,100)101)89(117)109-33-29-107(30-34-109)59-37-53(45-105-47-59)91(119)123-51-65-49-121-65)41-75(127-63-25-17-57(18-26-63)95(7,8)9)81-82-76(128-64-27-19-58(20-28-64)96(10,11)12)42-70-78-69(40-74(80(84(78)82)79(73)83(77)81)126-62-23-15-56(16-24-62)94(4,5)6)87(115)112(88(70)116)72(44-98(102,103)104)90(118)110-35-31-108(32-36-110)60-38-54(46-106-48-60)92(120)124-52-66-50-122-66/h13-28,37-42,45-48,65-66,71-72H,29-36,43-44,49-52H2,1-12H3
InChIKeyRERYTXYCKYRPFB-UHFFFAOYSA-N
MW1753.86 g/mol
LogP18.53
Rot. Bonds22

About oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate

oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 167210905) has the molecular formula C98H94F6N8O16 and a molecular weight of 1753.86 g/mol. Its IUPAC name is oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID167210905
Molecular FormulaC98H94F6N8O16
Molecular Weight1753.86 g/mol
Exact Mass1752.67
IUPAC Nameoxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N2CCN(c4cncc(C(=O)OCC5CO5)c4)CC2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N2CCN(c4cncc(C(=O)OCC5CO5)c4)CC2)C3=O)cc1
InChIInChI=1S/C98H94F6N8O16/c1-93(2,3)55-13-21-61(22-14-55)125-73-39-67-77-68(86(114)111(85(67)113)71(43-97(99,100)101)89(117)109-33-29-107(30-34-109)59-37-53(45-105-47-59)91(119)123-51-65-49-121-65)41-75(127-63-25-17-57(18-26-63)95(7,8)9)81-82-76(128-64-27-19-58(20-28-64)96(10,11)12)42-70-78-69(40-74(80(84(78)82)79(73)83(77)81)126-62-23-15-56(16-24-62)94(4,5)6)87(115)112(88(70)116)72(44-98(102,103)104)90(118)110-35-31-108(32-36-110)60-38-54(46-106-48-60)92(120)124-52-66-50-122-66/h13-28,37-42,45-48,65-66,71-72H,29-36,43-44,49-52H2,1-12H3
InChIKeyRERYTXYCKYRPFB-UHFFFAOYSA-N
XLogP18.53
TPSA262.22 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.86
LogP ≤ 518.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 167210905) is oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N2CCN(c4cncc(C(=O)OCC5CO5)c4)CC2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N2CCN(c4cncc(C(=O)OCC5CO5)c4)CC2)C3=O)cc1.
What is the InChIKey of oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is RERYTXYCKYRPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H94F6N8O16/c1-93(2,3)55-13-21-61(22-14-55)125-73-39-67-77-68(86(114)111(85(67)113)71(43-97(99,100)101)89(117)109-33-29-107(30-34-109)59-37-53(45-105-47-59)91(119)123-51-65-49-121-65)41-75(127-63-25-17-57(18-26-63)95(7,8)9)81-82-76(128-64-27-19-58(20-28-64)96(10,11)12)42-70-78-69(40-74(80(84(78)82)79(73)83(77)81)126-62-23-15-56(16-24-62)94(4,5)6)87(115)112(88(70)116)72(44-98(102,103)104)90(118)110-35-31-108(32-36-110)60-38-54(46-106-48-60)92(120)124-52-66-50-122-66/h13-28,37-42,45-48,65-66,71-72H,29-36,43-44,49-52H2,1-12H3.
What are the key properties of oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate?
oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 1753.86 g/mol, XLogP of 18.53, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 5-[4-[4,4,4-trifluoro-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[4-[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]piperazin-1-yl]-1-oxobutan-2-yl]-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]butanoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 167210905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).