2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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

C90H80F12N4O18 — CID 166049152

About 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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 166049152) has the molecular formula C90H80F12N4O18 and a molecular weight of 1733.62 g/mol. Its IUPAC name is 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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: 166049152
• Molecular Formula: C90H80F12N4O18
• Molecular Weight: 1733.62 g/mol
• Exact Mass: 1732.53
• IUPAC Name: 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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)NC(C(F)(F)F)C(F)(F)F)C7=O)C(=O)N(C(CC(C)C)C(=O)NC(C(F)(F)F)C(F)(F)F)C3=O)cc1
• InChI: InChI=1S/C90H80F12N4O18/c1-43(2)37-61(75(107)103-85(87(91,92)93)88(94,95)96)105-77(109)57-39-63(121-53-21-13-49(14-22-53)29-33-117-81(113)45(5)6)69-71-65(123-55-25-17-51(18-26-55)31-35-119-83(115)47(9)10)41-59-68-60(80(112)106(79(59)111)62(38-44(3)4)76(108)104-86(89(97,98)99)90(100,101)102)42-66(124-56-27-19-52(20-28-56)32-36-120-84(116)48(11)12)72(74(68)71)70-64(40-58(78(105)110)67(57)73(69)70)122-54-23-15-50(16-24-54)30-34-118-82(114)46(7)8/h13-28,39-44,61-62,85-86H,5,7,9,11,29-38H2,1-4,6,8,10,12H3,(H,103,107)(H,104,108)
• InChIKey: CGGXMFOKKPCPRZ-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 275.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.62
LogP ≤ 5	18.79
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-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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 166049152) is 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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)NC(C(F)(F)F)C(F)(F)F)C7=O)C(=O)N(C(CC(C)C)C(=O)NC(C(F)(F)F)C(F)(F)F)C3=O)cc1.

What is the InChIKey of 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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 CGGXMFOKKPCPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H80F12N4O18/c1-43(2)37-61(75(107)103-85(87(91,92)93)88(94,95)96)105-77(109)57-39-63(121-53-21-13-49(14-22-53)29-33-117-81(113)45(5)6)69-71-65(123-55-25-17-51(18-26-55)31-35-119-83(115)47(9)10)41-59-68-60(80(112)106(79(59)111)62(38-44(3)4)76(108)104-86(89(97,98)99)90(100,101)102)42-66(124-56-27-19-52(20-28-56)32-36-120-84(116)48(11)12)72(74(68)71)70-64(40-58(78(105)110)67(57)73(69)70)122-54-23-15-50(16-24-54)30-34-118-82(114)46(7)8/h13-28,39-44,61-62,85-86H,5,7,9,11,29-38H2,1-4,6,8,10,12H3,(H,103,107)(H,104,108).

What are the key properties of 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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 1733.62 g/mol, XLogP of 18.79, 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-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-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 166049152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).