tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane

C28H44N4O3S — CID 153335967

IUPACtert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(CCCNc2ccc(OCc3ccccc3)c(SN)n2)CC1(C)C
InChIInChI=1S/C26H38N4O3S.C2H6/c1-25(2,3)33-24(31)30-17-20(16-26(30,4)5)12-9-15-28-22-14-13-21(23(29-22)34-27)32-18-19-10-7-6-8-11-19;1-2/h6-8,10-11,13-14,20H,9,12,15-18,27H2,1-5H3,(H,28,29);1-2H3
InChIKeyLAPMQAGOTBPALN-UHFFFAOYSA-N
MW516.75 g/mol
LogP6.88
Rot. Bonds9

About tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane

tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane (PubChem CID 153335967) has the molecular formula C28H44N4O3S and a molecular weight of 516.75 g/mol. Its IUPAC name is tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
PubChem CID153335967
Molecular FormulaC28H44N4O3S
Molecular Weight516.75 g/mol
Exact Mass516.31
IUPAC Nametert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(CCCNc2ccc(OCc3ccccc3)c(SN)n2)CC1(C)C
InChIInChI=1S/C26H38N4O3S.C2H6/c1-25(2,3)33-24(31)30-17-20(16-26(30,4)5)12-9-15-28-22-14-13-21(23(29-22)34-27)32-18-19-10-7-6-8-11-19;1-2/h6-8,10-11,13-14,20H,9,12,15-18,27H2,1-5H3,(H,28,29);1-2H3
InChIKeyLAPMQAGOTBPALN-UHFFFAOYSA-N
XLogP6.88
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428354
tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
CID 156639038
tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide
CID 167567256
tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
CID 153336146
tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428432
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627
tert-butyl 4-[5-(5-aminosulfanyl-2-pyridinyl)pentyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428386
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
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane (CID 153335967) is tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC(CCCNc2ccc(OCc3ccccc3)c(SN)n2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane?
The InChIKey is LAPMQAGOTBPALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3S.C2H6/c1-25(2,3)33-24(31)30-17-20(16-26(30,4)5)12-9-15-28-22-14-13-21(23(29-22)34-27)32-18-19-10-7-6-8-11-19;1-2/h6-8,10-11,13-14,20H,9,12,15-18,27H2,1-5H3,(H,28,29);1-2H3.
What are the key properties of tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane?
tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane has a molecular weight of 516.75 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 153335967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).