2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate

C78H80N4O14 — CID 166050093

IUPAC2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate
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(CC(=O)OCCNCC2CO2)C7=O)C(=O)N(CC(=O)OCCNCC2CO2)C3=O)cc1
InChIInChI=1S/C78H80N4O14/c1-75(2,3)43-13-21-47(22-14-43)93-57-33-53-63-54(72(86)81(71(53)85)39-61(83)89-31-29-79-37-51-41-91-51)35-59(95-49-25-17-45(18-26-49)77(7,8)9)67-68-60(96-50-27-19-46(20-28-50)78(10,11)12)36-56-64-55(73(87)82(74(56)88)40-62(84)90-32-30-80-38-52-42-92-52)34-58(66(70(64)68)65(57)69(63)67)94-48-23-15-44(16-24-48)76(4,5)6/h13-28,33-36,51-52,79-80H,29-32,37-42H2,1-12H3
InChIKeyXATRREQJGZCJIH-UHFFFAOYSA-N
MW1297.51 g/mol
LogP14.35
Rot. Bonds22

About 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate

2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate (PubChem CID 166050093) has the molecular formula C78H80N4O14 and a molecular weight of 1297.51 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate.

Molecular Properties

Compound Name2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate
PubChem CID166050093
Molecular FormulaC78H80N4O14
Molecular Weight1297.51 g/mol
Exact Mass1296.57
IUPAC Name2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate
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(CC(=O)OCCNCC2CO2)C7=O)C(=O)N(CC(=O)OCCNCC2CO2)C3=O)cc1
InChIInChI=1S/C78H80N4O14/c1-75(2,3)43-13-21-47(22-14-43)93-57-33-53-63-54(72(86)81(71(53)85)39-61(83)89-31-29-79-37-51-41-91-51)35-59(95-49-25-17-45(18-26-49)77(7,8)9)67-68-60(96-50-27-19-46(20-28-50)78(10,11)12)36-56-64-55(73(87)82(74(56)88)40-62(84)90-32-30-80-38-52-42-92-52)34-58(66(70(64)68)65(57)69(63)67)94-48-23-15-44(16-24-48)76(4,5)6/h13-28,33-36,51-52,79-80H,29-32,37-42H2,1-12H3
InChIKeyXATRREQJGZCJIH-UHFFFAOYSA-N
XLogP14.35
TPSA213.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.51
LogP ≤ 514.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate?
The IUPAC name of 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate (CID 166050093) is 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate.
What is the SMILES notation for 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate?
The canonical SMILES for 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate 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(CC(=O)OCCNCC2CO2)C7=O)C(=O)N(CC(=O)OCCNCC2CO2)C3=O)cc1.
What is the InChIKey of 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate?
The InChIKey is XATRREQJGZCJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H80N4O14/c1-75(2,3)43-13-21-47(22-14-43)93-57-33-53-63-54(72(86)81(71(53)85)39-61(83)89-31-29-79-37-51-41-91-51)35-59(95-49-25-17-45(18-26-49)77(7,8)9)67-68-60(96-50-27-19-46(20-28-50)78(10,11)12)36-56-64-55(73(87)82(74(56)88)40-62(84)90-32-30-80-38-52-42-92-52)34-58(66(70(64)68)65(57)69(63)67)94-48-23-15-44(16-24-48)76(4,5)6/h13-28,33-36,51-52,79-80H,29-32,37-42H2,1-12H3.
What are the key properties of 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate?
2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate has a molecular weight of 1297.51 g/mol, XLogP of 14.35, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate is sourced from PubChem (CID 166050093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).