tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate

C20H34N4O2S — CID 139428361

IUPACtert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCCCNc2cccc(SN)n2)CCC1(C)C
InChIInChI=1S/C20H34N4O2S/c1-19(2,3)26-18(25)24-15(12-13-20(24,4)5)9-6-7-14-22-16-10-8-11-17(23-16)27-21/h8,10-11,15H,6-7,9,12-14,21H2,1-5H3,(H,22,23)
InChIKeyPCTBADNPAJNSBV-UHFFFAOYSA-N
MW394.59 g/mol
LogP4.81
Rot. Bonds7

About tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139428361) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139428361
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Nametert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCCCNc2cccc(SN)n2)CCC1(C)C
InChIInChI=1S/C20H34N4O2S/c1-19(2,3)26-18(25)24-15(12-13-20(24,4)5)9-6-7-14-22-16-10-8-11-17(23-16)27-21/h8,10-11,15H,6-7,9,12-14,21H2,1-5H3,(H,22,23)
InChIKeyPCTBADNPAJNSBV-UHFFFAOYSA-N
XLogP4.81
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid
CID 139389357
tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
CID 156639038
(5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid
CID 139416373
4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 156639423
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
CID 153336146
tert-butyl 5-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 154927655
tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide
CID 158303204
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428354
tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
CID 153335967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139428361) is tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(CCCCNc2cccc(SN)n2)CCC1(C)C.
What is the InChIKey of tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is PCTBADNPAJNSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-19(2,3)26-18(25)24-15(12-13-20(24,4)5)9-6-7-14-22-16-10-8-11-17(23-16)27-21/h8,10-11,15H,6-7,9,12-14,21H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 394.59 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139428361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).