(5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid

C15H24N4O4S — CID 139416373

IUPAC(5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)CC[C@H](CCCNc2cccc(S(N)(=O)=O)n2)N1C(=O)O
InChIInChI=1S/C15H24N4O4S/c1-15(2)9-8-11(19(15)14(20)21)5-4-10-17-12-6-3-7-13(18-12)24(16,22)23/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,17,18)(H,20,21)(H2,16,22,23)/t11-/m0/s1
InChIKeyLHHMXNGLCIYHNQ-NSHDSACASA-N
MW356.45 g/mol
LogP1.84
Rot. Bonds6

About (5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid

(5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid (PubChem CID 139416373) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid
PubChem CID139416373
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Name(5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)CC[C@H](CCCNc2cccc(S(N)(=O)=O)n2)N1C(=O)O
InChIInChI=1S/C15H24N4O4S/c1-15(2)9-8-11(19(15)14(20)21)5-4-10-17-12-6-3-7-13(18-12)24(16,22)23/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,17,18)(H,20,21)(H2,16,22,23)/t11-/m0/s1
InChIKeyLHHMXNGLCIYHNQ-NSHDSACASA-N
XLogP1.84
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid (CID 139416373) is (5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid is CC1(C)CC[C@H](CCCNc2cccc(S(N)(=O)=O)n2)N1C(=O)O.
What is the InChIKey of (5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid?
The InChIKey is LHHMXNGLCIYHNQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-15(2)9-8-11(19(15)14(20)21)5-4-10-17-12-6-3-7-13(18-12)24(16,22)23/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,17,18)(H,20,21)(H2,16,22,23)/t11-/m0/s1.
What are the key properties of (5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid?
(5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139416373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).