2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate

C96H86Cl2N4O18 — CID 166049332

About 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate

2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 166049332) has the molecular formula C96H86Cl2N4O18 and a molecular weight of 1654.66 g/mol. Its IUPAC name is 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 166049332
• Molecular Formula: C96H86Cl2N4O18
• Molecular Weight: 1654.66 g/mol
• Exact Mass: 1652.53
• IUPAC Name: 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)Nc2ccc(Cl)cc2)C7=O)C(=O)N(C(CC(C)C)C(=O)Nc2ccc(Cl)cc2)C3=O)cc1
• InChI: InChI=1S/C96H86Cl2N4O18/c1-51(2)45-73(87(103)99-63-25-21-61(97)22-26-63)101-89(105)69-47-75(117-65-29-13-57(14-30-65)37-41-113-93(109)53(5)6)81-83-77(119-67-33-17-59(18-34-67)39-43-115-95(111)55(9)10)49-71-80-72(92(108)102(91(71)107)74(46-52(3)4)88(104)100-64-27-23-62(98)24-28-64)50-78(120-68-35-19-60(20-36-68)40-44-116-96(112)56(11)12)84(86(80)83)82-76(48-70(90(101)106)79(69)85(81)82)118-66-31-15-58(16-32-66)38-42-114-94(110)54(7)8/h13-36,47-52,73-74H,5,7,9,11,37-46H2,1-4,6,8,10,12H3,(H,99,103)(H,100,104)
• InChIKey: AOMZCERITPHQPS-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 275.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.66
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate (CID 166049332) is 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)Nc2ccc(Cl)cc2)C7=O)C(=O)N(C(CC(C)C)C(=O)Nc2ccc(Cl)cc2)C3=O)cc1.

What is the InChIKey of 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is AOMZCERITPHQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H86Cl2N4O18/c1-51(2)45-73(87(103)99-63-25-21-61(97)22-26-63)101-89(105)69-47-75(117-65-29-13-57(14-30-65)37-41-113-93(109)53(5)6)81-83-77(119-67-33-17-59(18-34-67)39-43-115-95(111)55(9)10)49-71-80-72(92(108)102(91(71)107)74(46-52(3)4)88(104)100-64-27-23-62(98)24-28-64)50-78(120-68-35-19-60(20-36-68)40-44-116-96(112)56(11)12)84(86(80)83)82-76(48-70(90(101)106)79(69)85(81)82)118-66-31-15-58(16-32-66)38-42-114-94(110)54(7)8/h13-36,47-52,73-74H,5,7,9,11,37-46H2,1-4,6,8,10,12H3,(H,99,103)(H,100,104).

What are the key properties of 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate?

2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 1654.66 g/mol, XLogP of 20.16, 34 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 166049332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).