2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate

C114H132N4O16 — CID 166049776

About 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate

2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 166049776) has the molecular formula C114H132N4O16 and a molecular weight of 1814.32 g/mol. Its IUPAC name is 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 166049776
• Molecular Formula: C114H132N4O16
• Molecular Weight: 1814.32 g/mol
• Exact Mass: 1812.96
• IUPAC Name: 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCCNC(=O)C(Cc1ccccc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccccc1)C(=O)NCCOCCOC(=O)C(=C)C)C5=O
• InChI: InChI=1S/C114H132N4O16/c1-69(2)105(125)129-57-55-127-53-51-115-99(119)85(59-71-31-27-25-28-32-71)117-101(121)81-61-87(131-77-43-35-73(36-44-77)111(17,18)65-107(5,6)7)93-95-89(133-79-47-39-75(40-48-79)113(21,22)67-109(11,12)13)63-83-92-84(104(124)118(103(83)123)86(60-72-33-29-26-30-34-72)100(120)116-52-54-128-56-58-130-106(126)70(3)4)64-90(134-80-49-41-76(42-50-80)114(23,24)68-110(14,15)16)96(98(92)95)94-88(62-82(102(117)122)91(81)97(93)94)132-78-45-37-74(38-46-78)112(19,20)66-108(8,9)10/h25-50,61-64,85-86H,1,3,51-60,65-68H2,2,4-24H3,(H,115,119)(H,116,120)
• InChIKey: QGYWLCZYEVBLPJ-UHFFFAOYSA-N
• XLogP: 24.68
• TPSA: 240.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.32
LogP ≤ 5	24.68
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-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate (CID 166049776) is 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCNC(=O)C(Cc1ccccc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccccc1)C(=O)NCCOCCOC(=O)C(=C)C)C5=O.

What is the InChIKey of 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is QGYWLCZYEVBLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H132N4O16/c1-69(2)105(125)129-57-55-127-53-51-115-99(119)85(59-71-31-27-25-28-32-71)117-101(121)81-61-87(131-77-43-35-73(36-44-77)111(17,18)65-107(5,6)7)93-95-89(133-79-47-39-75(40-48-79)113(21,22)67-109(11,12)13)63-83-92-84(104(124)118(103(83)123)86(60-72-33-29-26-30-34-72)100(120)116-52-54-128-56-58-130-106(126)70(3)4)64-90(134-80-49-41-76(42-50-80)114(23,24)68-110(14,15)16)96(98(92)95)94-88(62-82(102(117)122)91(81)97(93)94)132-78-45-37-74(38-46-78)112(19,20)66-108(8,9)10/h25-50,61-64,85-86H,1,3,51-60,65-68H2,2,4-24H3,(H,115,119)(H,116,120).

What are the key properties of 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate?

2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 1814.32 g/mol, XLogP of 24.68, 38 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[18-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]amino]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 166049776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).