methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

C43H55N5O5Si — CID 58765255

IUPACmethyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ncn(COCC[Si](C)(C)C)c3-5)CCCC2)cc1
InChIInChI=1S/C43H55N5O5Si/c1-52-37(49)21-16-30-14-18-33(19-15-30)45-42(51)43(22-8-9-23-43)46-41(50)32-17-20-34-36(27-32)48-24-10-13-35-39(40(48)38(34)31-11-6-5-7-12-31)47(28-44-35)29-53-25-26-54(2,3)4/h14-21,27-28,31H,5-13,22-26,29H2,1-4H3,(H,45,51)(H,46,50)/b21-16+
InChIKeyJYXFWTKZYQKVIH-LTGZKZEYSA-N
MW750.03 g/mol
LogP8.68
Rot. Bonds12

About methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 58765255) has the molecular formula C43H55N5O5Si and a molecular weight of 750.03 g/mol. Its IUPAC name is methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID58765255
Molecular FormulaC43H55N5O5Si
Molecular Weight750.03 g/mol
Exact Mass749.40
IUPAC Namemethyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ncn(COCC[Si](C)(C)C)c3-5)CCCC2)cc1
InChIInChI=1S/C43H55N5O5Si/c1-52-37(49)21-16-30-14-18-33(19-15-30)45-42(51)43(22-8-9-23-43)46-41(50)32-17-20-34-36(27-32)48-24-10-13-35-39(40(48)38(34)31-11-6-5-7-12-31)47(28-44-35)29-53-25-26-54(2,3)4/h14-21,27-28,31H,5-13,22-26,29H2,1-4H3,(H,45,51)(H,46,50)/b21-16+
InChIKeyJYXFWTKZYQKVIH-LTGZKZEYSA-N
XLogP8.68
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.03
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (CID 58765255) is methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ncn(COCC[Si](C)(C)C)c3-5)CCCC2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is JYXFWTKZYQKVIH-LTGZKZEYSA-N. The full InChI is InChI=1S/C43H55N5O5Si/c1-52-37(49)21-16-30-14-18-33(19-15-30)45-42(51)43(22-8-9-23-43)46-41(50)32-17-20-34-36(27-32)48-24-10-13-35-39(40(48)38(34)31-11-6-5-7-12-31)47(28-44-35)29-53-25-26-54(2,3)4/h14-21,27-28,31H,5-13,22-26,29H2,1-4H3,(H,45,51)(H,46,50)/b21-16+.
What are the key properties of methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 750.03 g/mol, XLogP of 8.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[1-[[17-cyclohexyl-3-(2-trimethylsilylethoxymethyl)-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),4,11(16),12,14-hexaene-13-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 58765255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).