2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate

C212H187Cl4F3N10O36 — CID 167624388

About 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate

2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate (PubChem CID 167624388) has the molecular formula C212H187Cl4F3N10O36 and a molecular weight of 3649.67 g/mol. Its IUPAC name is 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate
• PubChem CID: 167624388
• Molecular Formula: C212H187Cl4F3N10O36
• Molecular Weight: 3649.67 g/mol
• Exact Mass: 3645.18
• IUPAC Name: 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate
• SMILES: C=C(Cl)C(=O)CCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCCC(=O)C(=C)Cl)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)Cl)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)Cl)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N(C2CCCCC2)C2CCCCC2)C7=O)C(=O)N(C(CC)C(=O)N(C2CCCCC2)C2CCCCC2)C3=O)cc1.C=CC(=O)Oc1cccc(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(Oc7cccc(OC(=O)C=C)c7)cc6)c6c7c(Oc8ccc(Oc9cccc(OC(=O)C=C)c9)cc8)cc8c9c(cc(Oc%10ccc(Oc%11cccc(OC(=O)C=C)c%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)N(CC)CC)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)N(CC)CC)C4=O)cc2)c1
• InChI: InChI=1S/C110H84N4O22.C102H103Cl4F3N6O14/c1-9-93(115)133-79-35-23-31-75(57-79)125-67-39-47-71(48-40-67)129-89-61-83-97-84(106(120)113(105(83)119)87(109(123)111(13-5)14-6)55-65-27-19-17-20-28-65)63-91(131-73-51-43-69(44-52-73)127-77-33-25-37-81(59-77)135-95(117)11-3)101-102-92(132-74-53-45-70(46-54-74)128-78-34-26-38-82(60-78)136-96(118)12-4)64-86-98-85(107(121)114(108(86)122)88(110(124)112(15-7)16-8)56-66-29-21-18-22-30-66)62-90(100(104(98)102)99(89)103(97)101)130-72-49-41-68(42-50-72)126-76-32-24-36-80(58-76)134-94(116)10-2;1-6-78(100(124)112(66-23-11-7-12-24-66)67-25-13-8-14-26-67)114-96(120)74-53-82(126-70-41-33-62(34-42-70)21-19-31-80(116)58(2)103)88-90-84(128-72-45-37-64(38-46-72)49-51-110-94(118)60(4)105)55-76-87-77(99(123)115(98(76)122)79(57-102(107,108)109)101(125)113(68-27-15-9-16-28-68)69-29-17-10-18-30-69)56-85(129-73-47-39-65(40-48-73)50-52-111-95(119)61(5)106)91(93(87)90)89-83(54-75(97(114)121)86(74)92(88)89)127-71-43-35-63(36-44-71)22-20-32-81(117)59(3)104/h9-12,17-54,57-64,87-88H,1-4,13-16,55-56H2,5-8H3;33-48,53-56,66-69,78-79H,2-32,49-52,57H2,1H3,(H,110,118)(H,111,119)
• InChIKey: MWTVMLGLZMFASI-UHFFFAOYSA-N
• XLogP: 45.89
• TPSA: 539.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 72
• Heavy Atoms: 265
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3649.67
LogP ≤ 5	45.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate?

The IUPAC name of 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate (CID 167624388) is 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate.

What is the SMILES notation for 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate?

The canonical SMILES for 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate is C=C(Cl)C(=O)CCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCCC(=O)C(=C)Cl)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)Cl)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)Cl)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N(C2CCCCC2)C2CCCCC2)C7=O)C(=O)N(C(CC)C(=O)N(C2CCCCC2)C2CCCCC2)C3=O)cc1.C=CC(=O)Oc1cccc(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(Oc7cccc(OC(=O)C=C)c7)cc6)c6c7c(Oc8ccc(Oc9cccc(OC(=O)C=C)c9)cc8)cc8c9c(cc(Oc%10ccc(Oc%11cccc(OC(=O)C=C)c%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)N(CC)CC)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)N(CC)CC)C4=O)cc2)c1.

What is the InChIKey of 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate?

The InChIKey is MWTVMLGLZMFASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H84N4O22.C102H103Cl4F3N6O14/c1-9-93(115)133-79-35-23-31-75(57-79)125-67-39-47-71(48-40-67)129-89-61-83-97-84(106(120)113(105(83)119)87(109(123)111(13-5)14-6)55-65-27-19-17-20-28-65)63-91(131-73-51-43-69(44-52-73)127-77-33-25-37-81(59-77)135-95(117)11-3)101-102-92(132-74-53-45-70(46-54-74)128-78-34-26-38-82(60-78)136-96(118)12-4)64-86-98-85(107(121)114(108(86)122)88(110(124)112(15-7)16-8)56-66-29-21-18-22-30-66)62-90(100(104(98)102)99(89)103(97)101)130-72-49-41-68(42-50-72)126-76-32-24-36-80(58-76)134-94(116)10-2;1-6-78(100(124)112(66-23-11-7-12-24-66)67-25-13-8-14-26-67)114-96(120)74-53-82(126-70-41-33-62(34-42-70)21-19-31-80(116)58(2)103)88-90-84(128-72-45-37-64(38-46-72)49-51-110-94(118)60(4)105)55-76-87-77(99(123)115(98(76)122)79(57-102(107,108)109)101(125)113(68-27-15-9-16-28-68)69-29-17-10-18-30-69)56-85(129-73-47-39-65(40-48-73)50-52-111-95(119)61(5)106)91(93(87)90)89-83(54-75(97(114)121)86(74)92(88)89)127-71-43-35-63(36-44-71)22-20-32-81(117)59(3)104/h9-12,17-54,57-64,87-88H,1-4,13-16,55-56H2,5-8H3;33-48,53-56,66-69,78-79H,2-32,49-52,57H2,1H3,(H,110,118)(H,111,119).

What are the key properties of 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate?

2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate has a molecular weight of 3649.67 g/mol, XLogP of 45.89, 72 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[14,22-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-11,26-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(dicyclohexylamino)-1-oxobutan-2-yl]-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-7-yl]-N,N-dicyclohexyl-4,4,4-trifluorobutanamide;[3-[4-[[7,18-bis[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-(3-prop-2-enoyloxyphenoxy)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-11-yl]oxy]phenoxy]phenyl] prop-2-enoate is sourced from PubChem (CID 167624388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).