(2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde

C21H26N2O3S — CID 10340135

About (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde

(2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde (PubChem CID 10340135) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde
• PubChem CID: 10340135
• Molecular Formula: C21H26N2O3S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.17
• IUPAC Name: (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde
• SMILES: O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1
• InChI: InChI=1S/C21H26N2O3S/c24-12-18-6-3-9-22(18)21(26)19-13-27-14-23(19)20(25)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,12,15,18-19H,3,6-11,13-14H2/t15-,18-,19-/m0/s1
• InChIKey: QQUGRXGRJLMHGE-SNRMKQJTSA-N
• XLogP: 2.27
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde?

The IUPAC name of (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde (CID 10340135) is (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde.

What is the SMILES notation for (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde?

The canonical SMILES for (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde is O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1.

What is the InChIKey of (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde?

The InChIKey is QQUGRXGRJLMHGE-SNRMKQJTSA-N. The full InChI is InChI=1S/C21H26N2O3S/c24-12-18-6-3-9-22(18)21(26)19-13-27-14-23(19)20(25)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,12,15,18-19H,3,6-11,13-14H2/t15-,18-,19-/m0/s1.

What are the key properties of (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde?

(2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde has a molecular weight of 386.52 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 10340135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).