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-carboxylic acid;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

C70H92N8O8Si2 — CID 158847322

About 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-carboxylic acid;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

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-carboxylic acid;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 158847322) has the molecular formula C70H92N8O8Si2 and a molecular weight of 1229.73 g/mol. Its IUPAC name is 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-carboxylic acid;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 Name: 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-carboxylic acid;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: 158847322
• Molecular Formula: C70H92N8O8Si2
• Molecular Weight: 1229.73 g/mol
• Exact Mass: 1228.66
• IUPAC Name: 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-carboxylic acid;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
• SMILES: COC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ncn(COCC[Si](C)(C)C)c3-5)CCCC2)cc1.C[Si](C)(C)CCOCn1cnc2c1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2
• InChI: InChI=1S/C43H55N5O5Si.C27H37N3O3Si/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;1-34(2,3)15-14-33-18-29-17-28-22-10-7-13-30-23-16-20(27(31)32)11-12-21(23)24(26(30)25(22)29)19-8-5-4-6-9-19/h14-21,27-28,31H,5-13,22-26,29H2,1-4H3,(H,45,51)(H,46,50);11-12,16-17,19H,4-10,13-15,18H2,1-3H3,(H,31,32)/b21-16+
• InChIKey: IYZORKWVJRDQNQ-JEBHESKQSA-N
• XLogP: 15.19
• TPSA: 185.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.73
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid;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 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-carboxylic acid;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 158847322) is 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-carboxylic acid;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 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-carboxylic acid;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 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-carboxylic acid;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.C[Si](C)(C)CCOCn1cnc2c1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2.

What is the InChIKey of 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-carboxylic acid;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 IYZORKWVJRDQNQ-JEBHESKQSA-N. The full InChI is InChI=1S/C43H55N5O5Si.C27H37N3O3Si/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;1-34(2,3)15-14-33-18-29-17-28-22-10-7-13-30-23-16-20(27(31)32)11-12-21(23)24(26(30)25(22)29)19-8-5-4-6-9-19/h14-21,27-28,31H,5-13,22-26,29H2,1-4H3,(H,45,51)(H,46,50);11-12,16-17,19H,4-10,13-15,18H2,1-3H3,(H,31,32)/b21-16+;.

What are the key properties of 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-carboxylic acid;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?

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-carboxylic acid;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 1229.73 g/mol, XLogP of 15.19, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carboxylic acid;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 158847322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).