(2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

C25H25NO5S — CID 5275437

IUPAC(2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1cccc2ccccc12
InChIInChI=1S/C25H25NO5S/c1-15(2)13-25(24(30)31)14-19(23(28)29)21(20-11-6-12-32-20)26(25)22(27)18-10-5-8-16-7-3-4-9-17(16)18/h3-12,15,19,21H,13-14H2,1-2H3,(H,28,29)(H,30,31)/t19-,21+,25-/m0/s1
InChIKeyGQMQMGSXGYICAR-HWHXTQLESA-N
MW451.54 g/mol
LogP5.06
Rot. Bonds6

About (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

(2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275437) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID5275437
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name(2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1cccc2ccccc12
InChIInChI=1S/C25H25NO5S/c1-15(2)13-25(24(30)31)14-19(23(28)29)21(20-11-6-12-32-20)26(25)22(27)18-10-5-8-16-7-3-4-9-17(16)18/h3-12,15,19,21H,13-14H2,1-2H3,(H,28,29)(H,30,31)/t19-,21+,25-/m0/s1
InChIKeyGQMQMGSXGYICAR-HWHXTQLESA-N
XLogP5.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 5275437) is (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1cccc2ccccc12.
What is the InChIKey of (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is GQMQMGSXGYICAR-HWHXTQLESA-N. The full InChI is InChI=1S/C25H25NO5S/c1-15(2)13-25(24(30)31)14-19(23(28)29)21(20-11-6-12-32-20)26(25)22(27)18-10-5-8-16-7-3-4-9-17(16)18/h3-12,15,19,21H,13-14H2,1-2H3,(H,28,29)(H,30,31)/t19-,21+,25-/m0/s1.
What are the key properties of (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 451.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).