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

C17H28N4O4S — CID 139416465

IUPAC(4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid
SMILESCN(CCCC[C@@H]1CN(C(=O)O)C(C)(C)C1)c1ccc(S(N)(=O)=O)cn1
InChIInChI=1S/C17H28N4O4S/c1-17(2)10-13(12-21(17)16(22)23)6-4-5-9-20(3)15-8-7-14(11-19-15)26(18,24)25/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,22,23)(H2,18,24,25)/t13-/m0/s1
InChIKeyKGPDHRVRHDDSHD-ZDUSSCGKSA-N
MW384.50 g/mol
LogP2.11
Rot. Bonds7

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

(4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid (PubChem CID 139416465) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid
PubChem CID139416465
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name(4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid
SMILESCN(CCCC[C@@H]1CN(C(=O)O)C(C)(C)C1)c1ccc(S(N)(=O)=O)cn1
InChIInChI=1S/C17H28N4O4S/c1-17(2)10-13(12-21(17)16(22)23)6-4-5-9-20(3)15-8-7-14(11-19-15)26(18,24)25/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,22,23)(H2,18,24,25)/t13-/m0/s1
InChIKeyKGPDHRVRHDDSHD-ZDUSSCGKSA-N
XLogP2.11
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
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 (4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid (CID 139416465) is (4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid is CN(CCCC[C@@H]1CN(C(=O)O)C(C)(C)C1)c1ccc(S(N)(=O)=O)cn1.
What is the InChIKey of (4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KGPDHRVRHDDSHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-17(2)10-13(12-21(17)16(22)23)6-4-5-9-20(3)15-8-7-14(11-19-15)26(18,24)25/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,22,23)(H2,18,24,25)/t13-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid?
(4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid has a molecular weight of 384.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139416465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).