17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide

C43H57N5O5Si — CID 89290177

IUPAC17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide
SMILESCOOC/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ncn(COCC[Si](C)(C)C)c3-5)CCCC2)cc1
InChIInChI=1S/C43H57N5O5Si/c1-51-53-25-11-12-31-16-19-34(20-17-31)45-42(50)43(22-8-9-23-43)46-41(49)33-18-21-35-37(28-33)48-24-10-15-36-39(40(48)38(35)32-13-6-5-7-14-32)47(29-44-36)30-52-26-27-54(2,3)4/h11-12,16-21,28-29,32H,5-10,13-15,22-27,30H2,1-4H3,(H,45,50)(H,46,49)/b12-11+
InChIKeyGWMGXAGBTDBDME-VAWYXSNFSA-N
MW752.05 g/mol
LogP9.08
Rot. Bonds14

About 17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide

17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide (PubChem CID 89290177) has the molecular formula C43H57N5O5Si and a molecular weight of 752.05 g/mol. Its IUPAC name is 17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide.

Molecular Properties

Compound Name17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide
PubChem CID89290177
Molecular FormulaC43H57N5O5Si
Molecular Weight752.05 g/mol
Exact Mass751.41
IUPAC Name17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide
SMILESCOOC/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ncn(COCC[Si](C)(C)C)c3-5)CCCC2)cc1
InChIInChI=1S/C43H57N5O5Si/c1-51-53-25-11-12-31-16-19-34(20-17-31)45-42(50)43(22-8-9-23-43)46-41(49)33-18-21-35-37(28-33)48-24-10-15-36-39(40(48)38(35)32-13-6-5-7-14-32)47(29-44-36)30-52-26-27-54(2,3)4/h11-12,16-21,28-29,32H,5-10,13-15,22-27,30H2,1-4H3,(H,45,50)(H,46,49)/b12-11+
InChIKeyGWMGXAGBTDBDME-VAWYXSNFSA-N
XLogP9.08
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.05
LogP ≤ 59.08
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide?
The IUPAC name of 17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide (CID 89290177) is 17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide.
What is the SMILES notation for 17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide?
The canonical SMILES for 17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide is COOC/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 17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide?
The InChIKey is GWMGXAGBTDBDME-VAWYXSNFSA-N. The full InChI is InChI=1S/C43H57N5O5Si/c1-51-53-25-11-12-31-16-19-34(20-17-31)45-42(50)43(22-8-9-23-43)46-41(49)33-18-21-35-37(28-33)48-24-10-15-36-39(40(48)38(35)32-13-6-5-7-14-32)47(29-44-36)30-52-26-27-54(2,3)4/h11-12,16-21,28-29,32H,5-10,13-15,22-27,30H2,1-4H3,(H,45,50)(H,46,49)/b12-11+.
What are the key properties of 17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide?
17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide has a molecular weight of 752.05 g/mol, XLogP of 9.08, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-cyclohexyl-N-[1-[[4-[(E)-3-methylperoxyprop-1-enyl]phenyl]carbamoyl]cyclopentyl]-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-carboxamide is sourced from PubChem (CID 89290177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).