tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate

C41H62N8O8S6Si2 — CID 163268785

IUPACtert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)c1ccc(C(=O)N2CCSC2=S)c(SCC[Si](C)(C)C)[n+]1[O-])CCNC(=O)c1ccc(C(=O)N2CCSC2=S)c(SCC[Si](C)(C)C)[n+]1[O-]
InChIInChI=1S/C41H62N8O8S6Si2/c1-41(2,3)57-38(54)44-16-19-45(17-14-42-32(50)30-12-10-28(34(52)46-20-22-62-39(46)58)36(48(30)55)60-24-26-64(4,5)6)18-15-43-33(51)31-13-11-29(35(53)47-21-23-63-40(47)59)37(49(31)56)61-25-27-65(7,8)9/h10-13H,14-27H2,1-9H3,(H,42,50)(H,43,51)(H,44,54)
InChIKeyMPERXUYACONPHG-UHFFFAOYSA-N
MW1043.57 g/mol
LogP5.75
Rot. Bonds21

About tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate (PubChem CID 163268785) has the molecular formula C41H62N8O8S6Si2 and a molecular weight of 1043.57 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate
PubChem CID163268785
Molecular FormulaC41H62N8O8S6Si2
Molecular Weight1043.57 g/mol
Exact Mass1042.26
IUPAC Nametert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)c1ccc(C(=O)N2CCSC2=S)c(SCC[Si](C)(C)C)[n+]1[O-])CCNC(=O)c1ccc(C(=O)N2CCSC2=S)c(SCC[Si](C)(C)C)[n+]1[O-]
InChIInChI=1S/C41H62N8O8S6Si2/c1-41(2,3)57-38(54)44-16-19-45(17-14-42-32(50)30-12-10-28(34(52)46-20-22-62-39(46)58)36(48(30)55)60-24-26-64(4,5)6)18-15-43-33(51)31-13-11-29(35(53)47-21-23-63-40(47)59)37(49(31)56)61-25-27-65(7,8)9/h10-13H,14-27H2,1-9H3,(H,42,50)(H,43,51)(H,44,54)
InChIKeyMPERXUYACONPHG-UHFFFAOYSA-N
XLogP5.75
TPSA194.27 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.57
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate (CID 163268785) is tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(CCNC(=O)c1ccc(C(=O)N2CCSC2=S)c(SCC[Si](C)(C)C)[n+]1[O-])CCNC(=O)c1ccc(C(=O)N2CCSC2=S)c(SCC[Si](C)(C)C)[n+]1[O-].
What is the InChIKey of tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate?
The InChIKey is MPERXUYACONPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N8O8S6Si2/c1-41(2,3)57-38(54)44-16-19-45(17-14-42-32(50)30-12-10-28(34(52)46-20-22-62-39(46)58)36(48(30)55)60-24-26-64(4,5)6)18-15-43-33(51)31-13-11-29(35(53)47-21-23-63-40(47)59)37(49(31)56)61-25-27-65(7,8)9/h10-13H,14-27H2,1-9H3,(H,42,50)(H,43,51)(H,44,54).
What are the key properties of tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate has a molecular weight of 1043.57 g/mol, XLogP of 5.75, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 163268785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).