5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate

C74H118N2O14 — CID 155108073

IUPAC5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate
SMILESC=CC1CC(C)(CC(C)(C)OCCCCOCC(COc2ccccc2)C(C)(C)OC(=O)NCCCCCOC(=O)C(=C)C)CCC1C1CC(C)(CC(C)(C)OCCCCOCC(COc2ccccc2)C(C)(C)OC(=O)NCCCCCOC(=O)C(=C)C)C1
InChIInChI=1S/C74H118N2O14/c1-16-58-47-73(14,54-69(6,7)87-45-31-29-41-81-50-60(52-85-62-33-21-17-22-34-62)71(10,11)89-67(79)75-39-25-19-27-43-83-65(77)56(2)3)38-37-64(58)59-48-74(15,49-59)55-70(8,9)88-46-32-30-42-82-51-61(53-86-63-35-23-18-24-36-63)72(12,13)90-68(80)76-40-26-20-28-44-84-66(78)57(4)5/h16-18,21-24,33-36,58-61,64H,1-2,4,19-20,25-32,37-55H2,3,5-15H3,(H,75,79)(H,76,80)
InChIKeySEXSYVCXIATSMT-UHFFFAOYSA-N
MW1259.76 g/mol
LogP15.95
Rot. Bonds46

About 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate

5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate (PubChem CID 155108073) has the molecular formula C74H118N2O14 and a molecular weight of 1259.76 g/mol. Its IUPAC name is 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate
PubChem CID155108073
Molecular FormulaC74H118N2O14
Molecular Weight1259.76 g/mol
Exact Mass1258.86
IUPAC Name5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate
SMILESC=CC1CC(C)(CC(C)(C)OCCCCOCC(COc2ccccc2)C(C)(C)OC(=O)NCCCCCOC(=O)C(=C)C)CCC1C1CC(C)(CC(C)(C)OCCCCOCC(COc2ccccc2)C(C)(C)OC(=O)NCCCCCOC(=O)C(=C)C)C1
InChIInChI=1S/C74H118N2O14/c1-16-58-47-73(14,54-69(6,7)87-45-31-29-41-81-50-60(52-85-62-33-21-17-22-34-62)71(10,11)89-67(79)75-39-25-19-27-43-83-65(77)56(2)3)38-37-64(58)59-48-74(15,49-59)55-70(8,9)88-46-32-30-42-82-51-61(53-86-63-35-23-18-24-36-63)72(12,13)90-68(80)76-40-26-20-28-44-84-66(78)57(4)5/h16-18,21-24,33-36,58-61,64H,1-2,4,19-20,25-32,37-55H2,3,5-15H3,(H,75,79)(H,76,80)
InChIKeySEXSYVCXIATSMT-UHFFFAOYSA-N
XLogP15.95
TPSA184.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.76
LogP ≤ 515.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 123694545
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 123196244
[2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate
CID 138598809
3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331563
5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate
CID 118331489
4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate
CID 160827387
3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate
CID 123589686
2-[[4,10-dimethyl-10-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 123650160
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
[2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate
CID 123466130

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate (CID 155108073) is 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate is C=CC1CC(C)(CC(C)(C)OCCCCOCC(COc2ccccc2)C(C)(C)OC(=O)NCCCCCOC(=O)C(=C)C)CCC1C1CC(C)(CC(C)(C)OCCCCOCC(COc2ccccc2)C(C)(C)OC(=O)NCCCCCOC(=O)C(=C)C)C1.
What is the InChIKey of 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate?
The InChIKey is SEXSYVCXIATSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H118N2O14/c1-16-58-47-73(14,54-69(6,7)87-45-31-29-41-81-50-60(52-85-62-33-21-17-22-34-62)71(10,11)89-67(79)75-39-25-19-27-43-83-65(77)56(2)3)38-37-64(58)59-48-74(15,49-59)55-70(8,9)88-46-32-30-42-82-51-61(53-86-63-35-23-18-24-36-63)72(12,13)90-68(80)76-40-26-20-28-44-84-66(78)57(4)5/h16-18,21-24,33-36,58-61,64H,1-2,4,19-20,25-32,37-55H2,3,5-15H3,(H,75,79)(H,76,80).
What are the key properties of 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate?
5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate has a molecular weight of 1259.76 g/mol, XLogP of 15.95, 46 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 155108073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).