(3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid

C21H22N4O5S2 — CID 118952801

IUPAC(3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)s1
InChIInChI=1S/C21H22N4O5S2/c1-12-20(31-21(22-12)23-13(2)26)32(29,30)24-17-7-8-18(16-6-4-3-5-15(16)17)25-10-9-14(11-25)19(27)28/h3-8,14,24H,9-11H2,1-2H3,(H,27,28)(H,22,23,26)/t14-/m1/s1
InChIKeyVTKQSSAUPKNKOQ-CQSZACIVSA-N
MW474.56 g/mol
LogP3.27
Rot. Bonds6

About (3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (PubChem CID 118952801) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is (3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
PubChem CID118952801
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Name(3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)s1
InChIInChI=1S/C21H22N4O5S2/c1-12-20(31-21(22-12)23-13(2)26)32(29,30)24-17-7-8-18(16-6-4-3-5-15(16)17)25-10-9-14(11-25)19(27)28/h3-8,14,24H,9-11H2,1-2H3,(H,27,28)(H,22,23,26)/t14-/m1/s1
InChIKeyVTKQSSAUPKNKOQ-CQSZACIVSA-N
XLogP3.27
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (CID 118952801) is (3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid is CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)s1.
What is the InChIKey of (3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is VTKQSSAUPKNKOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-12-20(31-21(22-12)23-13(2)26)32(29,30)24-17-7-8-18(16-6-4-3-5-15(16)17)25-10-9-14(11-25)19(27)28/h3-8,14,24H,9-11H2,1-2H3,(H,27,28)(H,22,23,26)/t14-/m1/s1.
What are the key properties of (3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 474.56 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118952801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).