N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide

C86H72N8O10 — CID 167320028

About N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide

N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide (PubChem CID 167320028) has the molecular formula C86H72N8O10 and a molecular weight of 1377.57 g/mol. Its IUPAC name is N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide.

Molecular Properties

• Compound Name: N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide
• PubChem CID: 167320028
• Molecular Formula: C86H72N8O10
• Molecular Weight: 1377.57 g/mol
• Exact Mass: 1376.54
• IUPAC Name: N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide
• SMILES: CCN(C(=O)C(Cc1cccnc1)N1C(=O)c2cc(Oc3ccc(C)cc3C)c3c4c(Oc5ccc(C)cc5C)cc5c6c(cc(Oc7ccc(C)cc7C)c(c7c(Oc8ccc(C)cc8C)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1cccnc1)C(=O)N(CC)c1ccncc1)C5=O)c1ccncc1
• InChI: InChI=1S/C86H72N8O10/c1-11-91(57-25-31-87-32-26-57)85(99)63(39-55-15-13-29-89-45-55)93-81(95)59-41-69(101-65-21-17-47(3)35-51(65)7)75-77-71(103-67-23-19-49(5)37-53(67)9)43-61-74-62(84(98)94(83(61)97)64(40-56-16-14-30-90-46-56)86(100)92(12-2)58-27-33-88-34-28-58)44-72(104-68-24-20-50(6)38-54(68)10)78(80(74)77)76-70(42-60(82(93)96)73(59)79(75)76)102-66-22-18-48(4)36-52(66)8/h13-38,41-46,63-64H,11-12,39-40H2,1-10H3
• InChIKey: OLOANNQBCNUTND-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 203.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.57
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide?

The IUPAC name of N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide (CID 167320028) is N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide.

What is the SMILES notation for N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide?

The canonical SMILES for N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide is CCN(C(=O)C(Cc1cccnc1)N1C(=O)c2cc(Oc3ccc(C)cc3C)c3c4c(Oc5ccc(C)cc5C)cc5c6c(cc(Oc7ccc(C)cc7C)c(c7c(Oc8ccc(C)cc8C)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1cccnc1)C(=O)N(CC)c1ccncc1)C5=O)c1ccncc1.

What is the InChIKey of N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide?

The InChIKey is OLOANNQBCNUTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72N8O10/c1-11-91(57-25-31-87-32-26-57)85(99)63(39-55-15-13-29-89-45-55)93-81(95)59-41-69(101-65-21-17-47(3)35-51(65)7)75-77-71(103-67-23-19-49(5)37-53(67)9)43-61-74-62(84(98)94(83(61)97)64(40-56-16-14-30-90-46-56)86(100)92(12-2)58-27-33-88-34-28-58)44-72(104-68-24-20-50(6)38-54(68)10)78(80(74)77)76-70(42-60(82(93)96)73(59)79(75)76)102-66-22-18-48(4)36-52(66)8/h13-38,41-46,63-64H,11-12,39-40H2,1-10H3.

What are the key properties of N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide?

N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide has a molecular weight of 1377.57 g/mol, XLogP of 17.47, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-pyridin-3-yl-N-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-[ethyl(pyridin-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-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]propanamide is sourced from PubChem (CID 167320028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).