2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate

C78H76N4O14 — CID 166049782

IUPAC2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate
SMILESC=C(C)C(=O)NCCOC(=O)C(C(C)C)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)OCCNC(=O)C(=C)C)C(C)C)C5=O
InChIInChI=1S/C78H76N4O14/c1-37(2)69(77(89)91-19-17-79-71(83)39(5)6)81-73(85)53-33-57(93-49-25-41(9)21-42(10)26-49)63-65-59(95-51-29-45(13)23-46(14)30-51)35-55-62-56(76(88)82(75(55)87)70(38(3)4)78(90)92-20-18-80-72(84)40(7)8)36-60(96-52-31-47(15)24-48(16)32-52)66(68(62)65)64-58(34-54(74(81)86)61(53)67(63)64)94-50-27-43(11)22-44(12)28-50/h21-38,69-70H,5,7,17-20H2,1-4,6,8-16H3,(H,79,83)(H,80,84)
InChIKeyWQCBAJNUBISGEN-UHFFFAOYSA-N
MW1293.48 g/mol
LogP15.09
Rot. Bonds22

About 2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate

2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate (PubChem CID 166049782) has the molecular formula C78H76N4O14 and a molecular weight of 1293.48 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate
PubChem CID166049782
Molecular FormulaC78H76N4O14
Molecular Weight1293.48 g/mol
Exact Mass1292.54
IUPAC Name2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate
SMILESC=C(C)C(=O)NCCOC(=O)C(C(C)C)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)OCCNC(=O)C(=C)C)C(C)C)C5=O
InChIInChI=1S/C78H76N4O14/c1-37(2)69(77(89)91-19-17-79-71(83)39(5)6)81-73(85)53-33-57(93-49-25-41(9)21-42(10)26-49)63-65-59(95-51-29-45(13)23-46(14)30-51)35-55-62-56(76(88)82(75(55)87)70(38(3)4)78(90)92-20-18-80-72(84)40(7)8)36-60(96-52-31-47(15)24-48(16)32-52)66(68(62)65)64-58(34-54(74(81)86)61(53)67(63)64)94-50-27-43(11)22-44(12)28-50/h21-38,69-70H,5,7,17-20H2,1-4,6,8-16H3,(H,79,83)(H,80,84)
InChIKeyWQCBAJNUBISGEN-UHFFFAOYSA-N
XLogP15.09
TPSA222.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.48
LogP ≤ 515.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate?
The IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate (CID 166049782) is 2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate is C=C(C)C(=O)NCCOC(=O)C(C(C)C)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)OCCNC(=O)C(=C)C)C(C)C)C5=O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate?
The InChIKey is WQCBAJNUBISGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H76N4O14/c1-37(2)69(77(89)91-19-17-79-71(83)39(5)6)81-73(85)53-33-57(93-49-25-41(9)21-42(10)26-49)63-65-59(95-51-29-45(13)23-46(14)30-51)35-55-62-56(76(88)82(75(55)87)70(38(3)4)78(90)92-20-18-80-72(84)40(7)8)36-60(96-52-31-47(15)24-48(16)32-52)66(68(62)65)64-58(34-54(74(81)86)61(53)67(63)64)94-50-27-43(11)22-44(12)28-50/h21-38,69-70H,5,7,17-20H2,1-4,6,8-16H3,(H,79,83)(H,80,84).
What are the key properties of 2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate?
2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate has a molecular weight of 1293.48 g/mol, XLogP of 15.09, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-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]butanoate is sourced from PubChem (CID 166049782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).