tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate

C19H32N4O4S — CID 139399745

IUPACtert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C
InChIInChI=1S/C19H32N4O4S/c1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26/h6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26)/t14-/m0/s1
InChIKeyASBLCXVIWZIOFQ-AWEZNQCLSA-N
MW412.56 g/mol
LogP2.96
Rot. Bonds6

About tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate (PubChem CID 139399745) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate
PubChem CID139399745
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C
InChIInChI=1S/C19H32N4O4S/c1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26/h6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26)/t14-/m0/s1
InChIKeyASBLCXVIWZIOFQ-AWEZNQCLSA-N
XLogP2.96
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate (CID 139399745) is tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is ASBLCXVIWZIOFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26/h6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26)/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 412.56 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139399745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).