[4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate

C82H60N4O14S2 — CID 166049640

IUPAC[4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate
SMILESCc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Oc2ccc(NCC4CO4)cc2)c2cccs2)C7=O)C(=O)N(C(C(=O)Oc2ccc(NCC4CO4)cc2)c2cccs2)C3=O)cc1
InChIInChI=1S/C82H60N4O14S2/c1-43-9-21-49(22-10-43)95-61-35-57-67-58(78(88)85(77(57)87)75(65-7-5-33-101-65)81(91)99-53-29-17-47(18-30-53)83-39-55-41-93-55)37-63(97-51-25-13-45(3)14-26-51)71-72-64(98-52-27-15-46(4)16-28-52)38-60-68-59(36-62(70(74(68)72)69(61)73(67)71)96-50-23-11-44(2)12-24-50)79(89)86(80(60)90)76(66-8-6-34-102-66)82(92)100-54-31-19-48(20-32-54)84-40-56-42-94-56/h5-38,55-56,75-76,83-84H,39-42H2,1-4H3
InChIKeyJUIKUMZACABRIR-UHFFFAOYSA-N
MW1389.53 g/mol
LogP17.77
Rot. Bonds22

About [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate

[4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate (PubChem CID 166049640) has the molecular formula C82H60N4O14S2 and a molecular weight of 1389.53 g/mol. Its IUPAC name is [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate
PubChem CID166049640
Molecular FormulaC82H60N4O14S2
Molecular Weight1389.53 g/mol
Exact Mass1388.35
IUPAC Name[4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate
SMILESCc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Oc2ccc(NCC4CO4)cc2)c2cccs2)C7=O)C(=O)N(C(C(=O)Oc2ccc(NCC4CO4)cc2)c2cccs2)C3=O)cc1
InChIInChI=1S/C82H60N4O14S2/c1-43-9-21-49(22-10-43)95-61-35-57-67-58(78(88)85(77(57)87)75(65-7-5-33-101-65)81(91)99-53-29-17-47(18-30-53)83-39-55-41-93-55)37-63(97-51-25-13-45(3)14-26-51)71-72-64(98-52-27-15-46(4)16-28-52)38-60-68-59(36-62(70(74(68)72)69(61)73(67)71)96-50-23-11-44(2)12-24-50)79(89)86(80(60)90)76(66-8-6-34-102-66)82(92)100-54-31-19-48(20-32-54)84-40-56-42-94-56/h5-38,55-56,75-76,83-84H,39-42H2,1-4H3
InChIKeyJUIKUMZACABRIR-UHFFFAOYSA-N
XLogP17.77
TPSA213.40 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.53
LogP ≤ 517.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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 [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate?
The IUPAC name of [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate (CID 166049640) is [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate.
What is the SMILES notation for [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate?
The canonical SMILES for [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate is Cc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Oc2ccc(NCC4CO4)cc2)c2cccs2)C7=O)C(=O)N(C(C(=O)Oc2ccc(NCC4CO4)cc2)c2cccs2)C3=O)cc1.
What is the InChIKey of [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate?
The InChIKey is JUIKUMZACABRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H60N4O14S2/c1-43-9-21-49(22-10-43)95-61-35-57-67-58(78(88)85(77(57)87)75(65-7-5-33-101-65)81(91)99-53-29-17-47(18-30-53)83-39-55-41-93-55)37-63(97-51-25-13-45(3)14-26-51)71-72-64(98-52-27-15-46(4)16-28-52)38-60-68-59(36-62(70(74(68)72)69(61)73(67)71)96-50-23-11-44(2)12-24-50)79(89)86(80(60)90)76(66-8-6-34-102-66)82(92)100-54-31-19-48(20-32-54)84-40-56-42-94-56/h5-38,55-56,75-76,83-84H,39-42H2,1-4H3.
What are the key properties of [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate?
[4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate has a molecular weight of 1389.53 g/mol, XLogP of 17.77, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-ylmethylamino)phenyl] 2-[11,14,22,26-tetrakis(4-methylphenoxy)-18-[2-[4-(oxiran-2-ylmethylamino)phenoxy]-2-oxo-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetate is sourced from PubChem (CID 166049640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).