2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid

C16H26N4O4S — CID 139389357

IUPAC2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)CCC(CCCCNc2cccc(S(N)(=O)=O)n2)N1C(=O)O
InChIInChI=1S/C16H26N4O4S/c1-16(2)10-9-12(20(16)15(21)22)6-3-4-11-18-13-7-5-8-14(19-13)25(17,23)24/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,18,19)(H,21,22)(H2,17,23,24)
InChIKeyYFEFPFABDVXDLA-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.23
Rot. Bonds7

About 2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid

2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid (PubChem CID 139389357) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid
PubChem CID139389357
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)CCC(CCCCNc2cccc(S(N)(=O)=O)n2)N1C(=O)O
InChIInChI=1S/C16H26N4O4S/c1-16(2)10-9-12(20(16)15(21)22)6-3-4-11-18-13-7-5-8-14(19-13)25(17,23)24/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,18,19)(H,21,22)(H2,17,23,24)
InChIKeyYFEFPFABDVXDLA-UHFFFAOYSA-N
XLogP2.23
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid
CID 139416373
2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid
CID 139389422
(4R)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid
CID 139389304
tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428361
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
3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide
CID 158173314
4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389260
(4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid
CID 139416595
2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide
CID 159050779
(5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid
CID 139416419
2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
CID 160533245

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid (CID 139389357) is 2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid is CC1(C)CCC(CCCCNc2cccc(S(N)(=O)=O)n2)N1C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YFEFPFABDVXDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-16(2)10-9-12(20(16)15(21)22)6-3-4-11-18-13-7-5-8-14(19-13)25(17,23)24/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,18,19)(H,21,22)(H2,17,23,24).
What are the key properties of 2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid?
2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid has a molecular weight of 370.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).