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

C₂₅H₃₆N₄O₂S — CID 156639038

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 Name: Tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 156639038
• Molecular Formula: C₂₅H₃₆N₄O₂S
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.26
• IUPAC Name: tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCCNc2cccc(SN)n2)CC1(C)Cc1ccccc1
• InChI: 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)
• InChIKey: RTPYNJBFKUAYTE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 156639038 — identifiers, structure, computed properties (public domain)

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