N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide

C28H37N5O5S2 — CID 509640

About N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide

N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide (PubChem CID 509640) has the molecular formula C28H37N5O5S2 and a molecular weight of 587.77 g/mol. Its IUPAC name is N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide
• PubChem CID: 509640
• Molecular Formula: C28H37N5O5S2
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.22
• IUPAC Name: N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC=O)S(=O)(=O)c1ccc2nc(NC(=O)CN3CCCC3)sc2c1
• InChI: InChI=1S/C28H37N5O5S2/c1-20(2)16-33(17-25(35)24(29-19-34)14-21-8-4-3-5-9-21)40(37,38)22-10-11-23-26(15-22)39-28(30-23)31-27(36)18-32-12-6-7-13-32/h3-5,8-11,15,19-20,24-25,35H,6-7,12-14,16-18H2,1-2H3,(H,29,34)(H,30,31,36)/t24-,25+/m0/s1
• InChIKey: JQJGJFYCZRSHES-LOSJGSFVSA-N
• XLogP: 2.70
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide?

The IUPAC name of N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide (CID 509640) is N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide.

What is the SMILES notation for N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide?

The canonical SMILES for N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC=O)S(=O)(=O)c1ccc2nc(NC(=O)CN3CCCC3)sc2c1.

What is the InChIKey of N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide?

The InChIKey is JQJGJFYCZRSHES-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H37N5O5S2/c1-20(2)16-33(17-25(35)24(29-19-34)14-21-8-4-3-5-9-21)40(37,38)22-10-11-23-26(15-22)39-28(30-23)31-27(36)18-32-12-6-7-13-32/h3-5,8-11,15,19-20,24-25,35H,6-7,12-14,16-18H2,1-2H3,(H,29,34)(H,30,31,36)/t24-,25+/m0/s1.

What are the key properties of N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide?

N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 587.77 g/mol, XLogP of 2.70, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 509640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).