1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate

C58H76N6O8S4Si — CID 59536953

IUPAC1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate
SMILESCCCCCCOC(=O)C(C)(CC(C)(C#N)CCC(=O)NCCC[Si](C)(C)OC)CC(C)(SC(=S)c1ccccc1)C(=O)OCn1cc(COC(=O)CCC(C)(C#N)CC(SC(=S)c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C58H76N6O8S4Si/c1-9-10-11-21-34-70-53(67)57(4,39-56(3,42-60)31-29-49(65)61-33-22-35-77(7,8)69-6)40-58(5,76-52(74)46-27-19-14-20-28-46)54(68)72-43-64-37-47(62-63-64)38-71-50(66)30-32-55(2,41-59)36-48(44-23-15-12-16-24-44)75-51(73)45-25-17-13-18-26-45/h12-20,23-28,37,48H,9-11,21-22,29-36,38-40,43H2,1-8H3,(H,61,65)
InChIKeyONHFHSYBBCAVRB-UHFFFAOYSA-N
MW1141.63 g/mol
LogP12.82
Rot. Bonds33

About 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate

1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate (PubChem CID 59536953) has the molecular formula C58H76N6O8S4Si and a molecular weight of 1141.63 g/mol. Its IUPAC name is 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate
PubChem CID59536953
Molecular FormulaC58H76N6O8S4Si
Molecular Weight1141.63 g/mol
Exact Mass1140.44
IUPAC Name1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate
SMILESCCCCCCOC(=O)C(C)(CC(C)(C#N)CCC(=O)NCCC[Si](C)(C)OC)CC(C)(SC(=S)c1ccccc1)C(=O)OCn1cc(COC(=O)CCC(C)(C#N)CC(SC(=S)c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C58H76N6O8S4Si/c1-9-10-11-21-34-70-53(67)57(4,39-56(3,42-60)31-29-49(65)61-33-22-35-77(7,8)69-6)40-58(5,76-52(74)46-27-19-14-20-28-46)54(68)72-43-64-37-47(62-63-64)38-71-50(66)30-32-55(2,41-59)36-48(44-23-15-12-16-24-44)75-51(73)45-25-17-13-18-26-45/h12-20,23-28,37,48H,9-11,21-22,29-36,38-40,43H2,1-8H3,(H,61,65)
InChIKeyONHFHSYBBCAVRB-UHFFFAOYSA-N
XLogP12.82
TPSA195.52 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.63
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate?
The IUPAC name of 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate (CID 59536953) is 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate.
What is the SMILES notation for 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate?
The canonical SMILES for 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate is CCCCCCOC(=O)C(C)(CC(C)(C#N)CCC(=O)NCCC[Si](C)(C)OC)CC(C)(SC(=S)c1ccccc1)C(=O)OCn1cc(COC(=O)CCC(C)(C#N)CC(SC(=S)c2ccccc2)c2ccccc2)nn1.
What is the InChIKey of 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate?
The InChIKey is ONHFHSYBBCAVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76N6O8S4Si/c1-9-10-11-21-34-70-53(67)57(4,39-56(3,42-60)31-29-49(65)61-33-22-35-77(7,8)69-6)40-58(5,76-52(74)46-27-19-14-20-28-46)54(68)72-43-64-37-47(62-63-64)38-71-50(66)30-32-55(2,41-59)36-48(44-23-15-12-16-24-44)75-51(73)45-25-17-13-18-26-45/h12-20,23-28,37,48H,9-11,21-22,29-36,38-40,43H2,1-8H3,(H,61,65).
What are the key properties of 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate?
1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate has a molecular weight of 1141.63 g/mol, XLogP of 12.82, 33 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate is sourced from PubChem (CID 59536953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).