tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate

C22H31N3O2S4 — CID 58430351

IUPACtert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate
SMILESCCCSCc1ncccc1SSc1cccnc1CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O2S4/c1-5-13-28-15-17-19(8-6-10-23-17)30-31-20-9-7-11-24-18(20)16-29-14-12-25-21(26)27-22(2,3)4/h6-11H,5,12-16H2,1-4H3,(H,25,26)
InChIKeyGFTIKWFFYKGJAO-UHFFFAOYSA-N
MW497.78 g/mol
LogP6.68
Rot. Bonds12

About tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate (PubChem CID 58430351) has the molecular formula C22H31N3O2S4 and a molecular weight of 497.78 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate
PubChem CID58430351
Molecular FormulaC22H31N3O2S4
Molecular Weight497.78 g/mol
Exact Mass497.13
IUPAC Nametert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate
SMILESCCCSCc1ncccc1SSc1cccnc1CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O2S4/c1-5-13-28-15-17-19(8-6-10-23-17)30-31-20-9-7-11-24-18(20)16-29-14-12-25-21(26)27-22(2,3)4/h6-11H,5,12-16H2,1-4H3,(H,25,26)
InChIKeyGFTIKWFFYKGJAO-UHFFFAOYSA-N
XLogP6.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.78
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate
CID 84561111
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[(3-methylsulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate
CID 20720723
tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082
tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine
CID 22726828
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate
CID 171481616
tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate
CID 54025988
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate (CID 58430351) is tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate is CCCSCc1ncccc1SSc1cccnc1CSCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate?
The InChIKey is GFTIKWFFYKGJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S4/c1-5-13-28-15-17-19(8-6-10-23-17)30-31-20-9-7-11-24-18(20)16-29-14-12-25-21(26)27-22(2,3)4/h6-11H,5,12-16H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate?
tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate has a molecular weight of 497.78 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 58430351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).