2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide

C80H60N4O10S2 — CID 167319903

About 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide

2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide (PubChem CID 167319903) has the molecular formula C80H60N4O10S2 and a molecular weight of 1301.51 g/mol. Its IUPAC name is 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide
• PubChem CID: 167319903
• Molecular Formula: C80H60N4O10S2
• Molecular Weight: 1301.51 g/mol
• Exact Mass: 1300.38
• IUPAC Name: 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide
• SMILES: CCc1cccc(Oc2cc3c4c(cc(Oc5cccc(CC)c5)c5c6c(Oc7cccc(CC)c7)cc7c8c(cc(Oc9cccc(CC)c9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2cccs2)c2ccccc2)C7=O)C(=O)N(C(C(=O)Nc2cccs2)c2ccccc2)C3=O)c1
• InChI: InChI=1S/C80H60N4O10S2/c1-5-45-21-15-29-51(37-45)91-59-41-55-65-56(78(88)83(77(55)87)73(49-25-11-9-12-26-49)75(85)81-63-33-19-35-95-63)43-61(93-53-31-17-23-47(7-3)39-53)69-70-62(94-54-32-18-24-48(8-4)40-54)44-58-66-57(42-60(68(72(66)70)67(59)71(65)69)92-52-30-16-22-46(6-2)38-52)79(89)84(80(58)90)74(50-27-13-10-14-28-50)76(86)82-64-34-20-36-96-64/h9-44,73-74H,5-8H2,1-4H3,(H,81,85)(H,82,86)
• InChIKey: XKRCOSXVNYMEIH-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.51
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide?

The IUPAC name of 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide (CID 167319903) is 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide.

What is the SMILES notation for 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide?

The canonical SMILES for 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide is CCc1cccc(Oc2cc3c4c(cc(Oc5cccc(CC)c5)c5c6c(Oc7cccc(CC)c7)cc7c8c(cc(Oc9cccc(CC)c9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2cccs2)c2ccccc2)C7=O)C(=O)N(C(C(=O)Nc2cccs2)c2ccccc2)C3=O)c1.

What is the InChIKey of 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide?

The InChIKey is XKRCOSXVNYMEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H60N4O10S2/c1-5-45-21-15-29-51(37-45)91-59-41-55-65-56(78(88)83(77(55)87)73(49-25-11-9-12-26-49)75(85)81-63-33-19-35-95-63)43-61(93-53-31-17-23-47(7-3)39-53)69-70-62(94-54-32-18-24-48(8-4)40-54)44-58-66-57(42-60(68(72(66)70)67(59)71(65)69)92-52-30-16-22-46(6-2)38-52)79(89)84(80(58)90)74(50-27-13-10-14-28-50)76(86)82-64-34-20-36-96-64/h9-44,73-74H,5-8H2,1-4H3,(H,81,85)(H,82,86).

What are the key properties of 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide?

2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide has a molecular weight of 1301.51 g/mol, XLogP of 19.23, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-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]-N-thiophen-2-ylacetamide is sourced from PubChem (CID 167319903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).