tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate

C25H36N4O2S — CID 156639038

IUPACtert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCNc2cccc(SN)n2)CC1(C)Cc1ccccc1
InChIInChI=1S/C25H36N4O2S/c1-24(2,3)31-23(30)29-18-20(17-25(29,4)16-19-10-6-5-7-11-19)12-9-15-27-21-13-8-14-22(28-21)32-26/h5-8,10-11,13-14,20H,9,12,15-18,26H2,1-4H3,(H,27,28)
InChIKeyRTPYNJBFKUAYTE-UHFFFAOYSA-N
MW456.66 g/mol
LogP5.50
Rot. Bonds8

About tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate

tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate (PubChem CID 156639038) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
PubChem CID156639038
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC Nametert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCNc2cccc(SN)n2)CC1(C)Cc1ccccc1
InChIInChI=1S/C25H36N4O2S/c1-24(2,3)31-23(30)29-18-20(17-25(29,4)16-19-10-6-5-7-11-19)12-9-15-27-21-13-8-14-22(28-21)32-26/h5-8,10-11,13-14,20H,9,12,15-18,26H2,1-4H3,(H,27,28)
InChIKeyRTPYNJBFKUAYTE-UHFFFAOYSA-N
XLogP5.50
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 55.50
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'}

Analyze tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
CID 153335967
4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 156639423
tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428361
tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
CID 153336146
tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428354
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
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 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627
(4R)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid
CID 139389304
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-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate (CID 156639038) is tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCNc2cccc(SN)n2)CC1(C)Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate?
The InChIKey is RTPYNJBFKUAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-24(2,3)31-23(30)29-18-20(17-25(29,4)16-19-10-6-5-7-11-19)12-9-15-27-21-13-8-14-22(28-21)32-26/h5-8,10-11,13-14,20H,9,12,15-18,26H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate?
tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate has a molecular weight of 456.66 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156639038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).