2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate

C98H104N6O13 — CID 167210994

IUPAC2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCN1CCN(C(=O)C(Cc2ccccc2)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccccc2)C(=O)N2CCN(CCO)CC2)C6=O)CC1
InChIInChI=1S/C98H104N6O13/c1-59(2)94(112)113-52-50-100-43-47-102(48-44-100)93(111)75(54-61-23-19-16-20-24-61)104-90(108)72-57-78(116-68-37-29-64(30-38-68)97(9,10)11)84-82-76(114-66-33-25-62(26-34-66)95(3,4)5)55-70-80-71(89(107)103(88(70)106)74(53-60-21-17-15-18-22-60)92(110)101-45-41-99(42-46-101)49-51-105)56-77(115-67-35-27-63(28-36-67)96(6,7)8)83(86(80)82)85-79(58-73(91(104)109)81(72)87(84)85)117-69-39-31-65(32-40-69)98(12,13)14/h15-40,55-59,74-75,105H,41-54H2,1-14H3
InChIKeyITMRBGCMJQBYRQ-UHFFFAOYSA-N
MW1573.94 g/mol
LogP17.99
Rot. Bonds22

About 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate

2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate (PubChem CID 167210994) has the molecular formula C98H104N6O13 and a molecular weight of 1573.94 g/mol. Its IUPAC name is 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate
PubChem CID167210994
Molecular FormulaC98H104N6O13
Molecular Weight1573.94 g/mol
Exact Mass1572.77
IUPAC Name2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCN1CCN(C(=O)C(Cc2ccccc2)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccccc2)C(=O)N2CCN(CCO)CC2)C6=O)CC1
InChIInChI=1S/C98H104N6O13/c1-59(2)94(112)113-52-50-100-43-47-102(48-44-100)93(111)75(54-61-23-19-16-20-24-61)104-90(108)72-57-78(116-68-37-29-64(30-38-68)97(9,10)11)84-82-76(114-66-33-25-62(26-34-66)95(3,4)5)55-70-80-71(89(107)103(88(70)106)74(53-60-21-17-15-18-22-60)92(110)101-45-41-99(42-46-101)49-51-105)56-77(115-67-35-27-63(28-36-67)96(6,7)8)83(86(80)82)85-79(58-73(91(104)109)81(72)87(84)85)117-69-39-31-65(32-40-69)98(12,13)14/h15-40,55-59,74-75,105H,41-54H2,1-14H3
InChIKeyITMRBGCMJQBYRQ-UHFFFAOYSA-N
XLogP17.99
TPSA205.31 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.94
LogP ≤ 517.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

Analyze 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate with MolForge

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Related Compounds

7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-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-decaene-6,8,17,19-tetrone
CID 167320136
2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-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]propanoyl]oxyethyl 2-methylprop-2-enoate
CID 166049947
2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167514
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
2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-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 166049616
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate
CID 166049776
2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-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]-4-methylpentanoic acid
CID 166049274
oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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]butanoate
CID 166049869
N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-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]-3-hydroxy-N-methylpropanamide
CID 167320057
[4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-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]pentanoate
CID 166049925
2-[18-(1-anilino-4-methyl-1-oxopentan-2-yl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-4-methyl-N-phenylpentanamide
CID 167320106

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate?
The IUPAC name of 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate (CID 167210994) is 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate is CC(C)C(=O)OCCN1CCN(C(=O)C(Cc2ccccc2)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccccc2)C(=O)N2CCN(CCO)CC2)C6=O)CC1.
What is the InChIKey of 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate?
The InChIKey is ITMRBGCMJQBYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H104N6O13/c1-59(2)94(112)113-52-50-100-43-47-102(48-44-100)93(111)75(54-61-23-19-16-20-24-61)104-90(108)72-57-78(116-68-37-29-64(30-38-68)97(9,10)11)84-82-76(114-66-33-25-62(26-34-66)95(3,4)5)55-70-80-71(89(107)103(88(70)106)74(53-60-21-17-15-18-22-60)92(110)101-45-41-99(42-46-101)49-51-105)56-77(115-67-35-27-63(28-36-67)96(6,7)8)83(86(80)82)85-79(58-73(91(104)109)81(72)87(84)85)117-69-39-31-65(32-40-69)98(12,13)14/h15-40,55-59,74-75,105H,41-54H2,1-14H3.
What are the key properties of 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate?
2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate has a molecular weight of 1573.94 g/mol, XLogP of 17.99, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-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]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate is sourced from PubChem (CID 167210994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).