2-[4-[[7,18-bis[1-(dibenzylamino)-1-oxopropan-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

C106H92N4O18 — CID 166049266

About 2-[4-[[7,18-bis[1-(dibenzylamino)-1-oxopropan-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-(dibenzylamino)-1-oxopropan-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 166049266) has the molecular formula C106H92N4O18 and a molecular weight of 1709.91 g/mol. Its IUPAC name is 2-[4-[[7,18-bis[1-(dibenzylamino)-1-oxopropan-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-(dibenzylamino)-1-oxopropan-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: 166049266
• Molecular Formula: C106H92N4O18
• Molecular Weight: 1709.91 g/mol
• Exact Mass: 1708.64
• IUPAC Name: 2-[4-[[7,18-bis[1-(dibenzylamino)-1-oxopropan-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(C)C(=O)N(Cc2ccccc2)Cc2ccccc2)C7=O)C(=O)N(C(C)C(=O)N(Cc2ccccc2)Cc2ccccc2)C3=O)cc1
• InChI: InChI=1S/C106H92N4O18/c1-63(2)103(117)121-51-47-69-31-39-77(40-32-69)125-85-55-81-89-82(100(114)109(99(81)113)67(9)97(111)107(59-73-23-15-11-16-24-73)60-74-25-17-12-18-26-74)57-87(127-79-43-35-71(36-44-79)49-53-123-105(119)65(5)6)93-94-88(128-80-45-37-72(38-46-80)50-54-124-106(120)66(7)8)58-84-90-83(56-86(92(96(90)94)91(85)95(89)93)126-78-41-33-70(34-42-78)48-52-122-104(118)64(3)4)101(115)110(102(84)116)68(10)98(112)108(61-75-27-19-13-20-28-75)62-76-29-21-14-22-30-76/h11-46,55-58,67-68H,1,3,5,7,47-54,59-62H2,2,4,6,8-10H3
• InChIKey: QJZHCVXHBQSYIS-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 257.50 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.91
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	0
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-(dibenzylamino)-1-oxopropan-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-(dibenzylamino)-1-oxopropan-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 166049266) is 2-[4-[[7,18-bis[1-(dibenzylamino)-1-oxopropan-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-(dibenzylamino)-1-oxopropan-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-(dibenzylamino)-1-oxopropan-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(C)C(=O)N(Cc2ccccc2)Cc2ccccc2)C7=O)C(=O)N(C(C)C(=O)N(Cc2ccccc2)Cc2ccccc2)C3=O)cc1.

What is the InChIKey of 2-[4-[[7,18-bis[1-(dibenzylamino)-1-oxopropan-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 QJZHCVXHBQSYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H92N4O18/c1-63(2)103(117)121-51-47-69-31-39-77(40-32-69)125-85-55-81-89-82(100(114)109(99(81)113)67(9)97(111)107(59-73-23-15-11-16-24-73)60-74-25-17-12-18-26-74)57-87(127-79-43-35-71(36-44-79)49-53-123-105(119)65(5)6)93-94-88(128-80-45-37-72(38-46-80)50-54-124-106(120)66(7)8)58-84-90-83(56-86(92(96(90)94)91(85)95(89)93)126-78-41-33-70(34-42-78)48-52-122-104(118)64(3)4)101(115)110(102(84)116)68(10)98(112)108(61-75-27-19-13-20-28-75)62-76-29-21-14-22-30-76/h11-46,55-58,67-68H,1,3,5,7,47-54,59-62H2,2,4,6,8-10H3.

What are the key properties of 2-[4-[[7,18-bis[1-(dibenzylamino)-1-oxopropan-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-(dibenzylamino)-1-oxopropan-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 1709.91 g/mol, XLogP of 19.98, 36 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7,18-bis[1-(dibenzylamino)-1-oxopropan-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 166049266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).