2-[4-[[7,18-bis[4-methyl-1-(naphthalen-1-ylamino)-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

C104H92N4O18 — CID 166049224

About 2-[4-[[7,18-bis[4-methyl-1-(naphthalen-1-ylamino)-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[4-methyl-1-(naphthalen-1-ylamino)-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 166049224) has the molecular formula C104H92N4O18 and a molecular weight of 1685.89 g/mol. Its IUPAC name is 2-[4-[[7,18-bis[4-methyl-1-(naphthalen-1-ylamino)-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[4-methyl-1-(naphthalen-1-ylamino)-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: 166049224
• Molecular Formula: C104H92N4O18
• Molecular Weight: 1685.89 g/mol
• Exact Mass: 1684.64
• IUPAC Name: 2-[4-[[7,18-bis[4-methyl-1-(naphthalen-1-ylamino)-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)Nc2cccc4ccccc24)C7=O)C(=O)N(C(CC(C)C)C(=O)Nc2cccc4ccccc24)C3=O)cc1
• InChI: InChI=1S/C104H92N4O18/c1-57(2)51-81(95(109)105-79-25-17-21-67-19-13-15-23-73(67)79)107-97(111)75-53-83(123-69-35-27-63(28-36-69)43-47-119-101(115)59(5)6)89-91-85(125-71-39-31-65(32-40-71)45-49-121-103(117)61(9)10)55-77-88-78(100(114)108(99(77)113)82(52-58(3)4)96(110)106-80-26-18-22-68-20-14-16-24-74(68)80)56-86(126-72-41-33-66(34-42-72)46-50-122-104(118)62(11)12)92(94(88)91)90-84(54-76(98(107)112)87(75)93(89)90)124-70-37-29-64(30-38-70)44-48-120-102(116)60(7)8/h13-42,53-58,81-82H,5,7,9,11,43-52H2,1-4,6,8,10,12H3,(H,105,109)(H,106,110)
• InChIKey: ZUUXZERQFPKJNH-UHFFFAOYSA-N
• XLogP: 21.16
• TPSA: 275.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.89
LogP ≤ 5	21.16
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[4-methyl-1-(naphthalen-1-ylamino)-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[4-methyl-1-(naphthalen-1-ylamino)-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 166049224) is 2-[4-[[7,18-bis[4-methyl-1-(naphthalen-1-ylamino)-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[4-methyl-1-(naphthalen-1-ylamino)-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[4-methyl-1-(naphthalen-1-ylamino)-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)Nc2cccc4ccccc24)C7=O)C(=O)N(C(CC(C)C)C(=O)Nc2cccc4ccccc24)C3=O)cc1.

What is the InChIKey of 2-[4-[[7,18-bis[4-methyl-1-(naphthalen-1-ylamino)-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 ZUUXZERQFPKJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H92N4O18/c1-57(2)51-81(95(109)105-79-25-17-21-67-19-13-15-23-73(67)79)107-97(111)75-53-83(123-69-35-27-63(28-36-69)43-47-119-101(115)59(5)6)89-91-85(125-71-39-31-65(32-40-71)45-49-121-103(117)61(9)10)55-77-88-78(100(114)108(99(77)113)82(52-58(3)4)96(110)106-80-26-18-22-68-20-14-16-24-74(68)80)56-86(126-72-41-33-66(34-42-72)46-50-122-104(118)62(11)12)92(94(88)91)90-84(54-76(98(107)112)87(75)93(89)90)124-70-37-29-64(30-38-70)44-48-120-102(116)60(7)8/h13-42,53-58,81-82H,5,7,9,11,43-52H2,1-4,6,8,10,12H3,(H,105,109)(H,106,110).

What are the key properties of 2-[4-[[7,18-bis[4-methyl-1-(naphthalen-1-ylamino)-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[4-methyl-1-(naphthalen-1-ylamino)-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 1685.89 g/mol, XLogP of 21.16, 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[4-methyl-1-(naphthalen-1-ylamino)-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 166049224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).