2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate

C106H98N4O16 — CID 167210843

About 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate

2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate (PubChem CID 167210843) has the molecular formula C106H98N4O16 and a molecular weight of 1683.96 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate.

Molecular Properties

• Compound Name: 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate
• PubChem CID: 167210843
• Molecular Formula: C106H98N4O16
• Molecular Weight: 1683.96 g/mol
• Exact Mass: 1682.70
• IUPAC Name: 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate
• SMILES: C=C(C)C(=O)NCCOC(=O)C(Cc1cccc2c1oc1ccccc12)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1cccc2c1oc1ccccc12)C(=O)OCCNC(=O)C(C)C)C5=O
• InChI: InChI=1S/C106H98N4O16/c1-57(2)95(111)107-47-49-119-101(117)77(51-59-23-21-27-71-69-25-17-19-29-79(69)125-93(59)71)109-97(113)73-53-81(121-65-39-31-61(32-40-65)103(5,6)7)87-89-83(123-67-43-35-63(36-44-67)105(11,12)13)55-75-86-76(100(116)110(99(75)115)78(102(118)120-50-48-108-96(112)58(3)4)52-60-24-22-28-72-70-26-18-20-30-80(70)126-94(60)72)56-84(124-68-45-37-64(38-46-68)106(14,15)16)90(92(86)89)88-82(54-74(98(109)114)85(73)91(87)88)122-66-41-33-62(34-42-66)104(8,9)10/h17-46,53-56,58,77-78H,1,47-52H2,2-16H3,(H,107,111)(H,108,112)
• InChIKey: ZXYARFAEKKEJDT-UHFFFAOYSA-N
• XLogP: 22.86
• TPSA: 248.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.96
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate?

The IUPAC name of 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate (CID 167210843) is 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate.

What is the SMILES notation for 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate?

The canonical SMILES for 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate is C=C(C)C(=O)NCCOC(=O)C(Cc1cccc2c1oc1ccccc12)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1cccc2c1oc1ccccc12)C(=O)OCCNC(=O)C(C)C)C5=O.

What is the InChIKey of 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate?

The InChIKey is ZXYARFAEKKEJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H98N4O16/c1-57(2)95(111)107-47-49-119-101(117)77(51-59-23-21-27-71-69-25-17-19-29-79(69)125-93(59)71)109-97(113)73-53-81(121-65-39-31-61(32-40-65)103(5,6)7)87-89-83(123-67-43-35-63(36-44-67)105(11,12)13)55-75-86-76(100(116)110(99(75)115)78(102(118)120-50-48-108-96(112)58(3)4)52-60-24-22-28-72-70-26-18-20-30-80(70)126-94(60)72)56-84(124-68-45-37-64(38-46-68)106(14,15)16)90(92(86)89)88-82(54-74(98(109)114)85(73)91(87)88)122-66-41-33-62(34-42-66)104(8,9)10/h17-46,53-56,58,77-78H,1,47-52H2,2-16H3,(H,107,111)(H,108,112).

What are the key properties of 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate?

2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate has a molecular weight of 1683.96 g/mol, XLogP of 22.86, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylpropanoylamino)ethyl 3-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-dibenzofuran-4-yl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxopropan-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]propanoate is sourced from PubChem (CID 167210843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).