oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate

C100H98N6O20 — CID 166050225

IUPACoxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate
SMILESCOc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(CC2CCCCC2)C(=O)N2CCN(c4cccc(C(=O)OCC5CO5)c4C)CC2)C7=O)C(=O)N(C(CC2CCCCC2)C(=O)N2CCN(c4cccc(C(=O)OCC5CO5)c4C)CC2)C3=O)c1
InChIInChI=1S/C100H98N6O20/c1-57-71(99(113)121-55-69-53-119-69)31-17-33-77(57)101-35-39-103(40-36-101)97(111)79(43-59-19-9-7-10-20-59)105-93(107)73-49-81(123-65-27-13-23-61(45-65)115-3)87-89-83(125-67-29-15-25-63(47-67)117-5)51-75-86-76(52-84(126-68-30-16-26-64(48-68)118-6)90(92(86)89)88-82(50-74(94(105)108)85(73)91(87)88)124-66-28-14-24-62(46-66)116-4)96(110)106(95(75)109)80(44-60-21-11-8-12-22-60)98(112)104-41-37-102(38-42-104)78-34-18-32-72(58(78)2)100(114)122-56-70-54-120-70/h13-18,23-34,45-52,59-60,69-70,79-80H,7-12,19-22,35-44,53-56H2,1-6H3
InChIKeyDACVKRQZSZVTKA-UHFFFAOYSA-N
MW1703.91 g/mol
LogP17.24
Rot. Bonds28

About oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate

oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate (PubChem CID 166050225) has the molecular formula C100H98N6O20 and a molecular weight of 1703.91 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate
PubChem CID166050225
Molecular FormulaC100H98N6O20
Molecular Weight1703.91 g/mol
Exact Mass1702.68
IUPAC Nameoxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate
SMILESCOc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(CC2CCCCC2)C(=O)N2CCN(c4cccc(C(=O)OCC5CO5)c4C)CC2)C7=O)C(=O)N(C(CC2CCCCC2)C(=O)N2CCN(c4cccc(C(=O)OCC5CO5)c4C)CC2)C3=O)c1
InChIInChI=1S/C100H98N6O20/c1-57-71(99(113)121-55-69-53-119-69)31-17-33-77(57)101-35-39-103(40-36-101)97(111)79(43-59-19-9-7-10-20-59)105-93(107)73-49-81(123-65-27-13-23-61(45-65)115-3)87-89-83(125-67-29-15-25-63(47-67)117-5)51-75-86-76(52-84(126-68-30-16-26-64(48-68)118-6)90(92(86)89)88-82(50-74(94(105)108)85(73)91(87)88)124-66-28-14-24-62(46-66)116-4)96(110)106(95(75)109)80(44-60-21-11-8-12-22-60)98(112)104-41-37-102(38-42-104)78-34-18-32-72(58(78)2)100(114)122-56-70-54-120-70/h13-18,23-34,45-52,59-60,69-70,79-80H,7-12,19-22,35-44,53-56H2,1-6H3
InChIKeyDACVKRQZSZVTKA-UHFFFAOYSA-N
XLogP17.24
TPSA273.36 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001703.91
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate?
The IUPAC name of oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate (CID 166050225) is oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate.
What is the SMILES notation for oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate?
The canonical SMILES for oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate is COc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(CC2CCCCC2)C(=O)N2CCN(c4cccc(C(=O)OCC5CO5)c4C)CC2)C7=O)C(=O)N(C(CC2CCCCC2)C(=O)N2CCN(c4cccc(C(=O)OCC5CO5)c4C)CC2)C3=O)c1.
What is the InChIKey of oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate?
The InChIKey is DACVKRQZSZVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H98N6O20/c1-57-71(99(113)121-55-69-53-119-69)31-17-33-77(57)101-35-39-103(40-36-101)97(111)79(43-59-19-9-7-10-20-59)105-93(107)73-49-81(123-65-27-13-23-61(45-65)115-3)87-89-83(125-67-29-15-25-63(47-67)117-5)51-75-86-76(52-84(126-68-30-16-26-64(48-68)118-6)90(92(86)89)88-82(50-74(94(105)108)85(73)91(87)88)124-66-28-14-24-62(46-66)116-4)96(110)106(95(75)109)80(44-60-21-11-8-12-22-60)98(112)104-41-37-102(38-42-104)78-34-18-32-72(58(78)2)100(114)122-56-70-54-120-70/h13-18,23-34,45-52,59-60,69-70,79-80H,7-12,19-22,35-44,53-56H2,1-6H3.
What are the key properties of oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate?
oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate has a molecular weight of 1703.91 g/mol, XLogP of 17.24, 28 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-[4-[3-cyclohexyl-2-[18-[3-cyclohexyl-1-[4-[2-methyl-3-(oxiran-2-ylmethoxycarbonyl)phenyl]piperazin-1-yl]-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]piperazin-1-yl]-2-methylbenzoate is sourced from PubChem (CID 166050225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).