2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate

C70H60N4O16 — CID 166049996

IUPAC2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCNC(=O)CN1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(CC(=O)NCCOCCOC(=O)C(=C)C)C5=O
InChIInChI=1S/C70H60N4O16/c1-39(2)69(81)85-31-29-83-27-25-71-55(75)37-73-65(77)47-33-51(87-43-13-9-7-10-14-43)59-60-52(88-44-15-11-8-12-16-44)34-48-58-50(68(80)74(66(48)78)38-56(76)72-26-28-84-30-32-86-70(82)40(3)4)36-54(90-46-23-19-42(6)20-24-46)62(64(58)60)61-53(89-45-21-17-41(5)18-22-45)35-49(67(73)79)57(47)63(59)61/h7-24,33-36H,1,3,25-32,37-38H2,2,4-6H3,(H,71,75)(H,72,76)
InChIKeyWKNOIIJEOVXHKR-UHFFFAOYSA-N
MW1213.26 g/mol
LogP11.22
Rot. Bonds26

About 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate

2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 166049996) has the molecular formula C70H60N4O16 and a molecular weight of 1213.26 g/mol. Its IUPAC name is 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID166049996
Molecular FormulaC70H60N4O16
Molecular Weight1213.26 g/mol
Exact Mass1212.40
IUPAC Name2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCNC(=O)CN1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(CC(=O)NCCOCCOC(=O)C(=C)C)C5=O
InChIInChI=1S/C70H60N4O16/c1-39(2)69(81)85-31-29-83-27-25-71-55(75)37-73-65(77)47-33-51(87-43-13-9-7-10-14-43)59-60-52(88-44-15-11-8-12-16-44)34-48-58-50(68(80)74(66(48)78)38-56(76)72-26-28-84-30-32-86-70(82)40(3)4)36-54(90-46-23-19-42(6)20-24-46)62(64(58)60)61-53(89-45-21-17-41(5)18-22-45)35-49(67(73)79)57(47)63(59)61/h7-24,33-36H,1,3,25-32,37-38H2,2,4-6H3,(H,71,75)(H,72,76)
InChIKeyWKNOIIJEOVXHKR-UHFFFAOYSA-N
XLogP11.22
TPSA240.94 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.26
LogP ≤ 511.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}

Analyze 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate (CID 166049996) is 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCNC(=O)CN1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(CC(=O)NCCOCCOC(=O)C(=C)C)C5=O.
What is the InChIKey of 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is WKNOIIJEOVXHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H60N4O16/c1-39(2)69(81)85-31-29-83-27-25-71-55(75)37-73-65(77)47-33-51(87-43-13-9-7-10-14-43)59-60-52(88-44-15-11-8-12-16-44)34-48-58-50(68(80)74(66(48)78)38-56(76)72-26-28-84-30-32-86-70(82)40(3)4)36-54(90-46-23-19-42(6)20-24-46)62(64(58)60)61-53(89-45-21-17-41(5)18-22-45)35-49(67(73)79)57(47)63(59)61/h7-24,33-36H,1,3,25-32,37-38H2,2,4-6H3,(H,71,75)(H,72,76).
What are the key properties of 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate?
2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 1213.26 g/mol, XLogP of 11.22, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-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]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 166049996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).