(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C24H26N4O4S — CID 2447828

About (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 2447828) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 2447828
• Molecular Formula: C24H26N4O4S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.17
• IUPAC Name: (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CSCC[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H26N4O4S/c1-33-11-8-19(23-25-17-4-2-3-5-18(17)26-23)27-24(30)15-12-22(29)28(14-15)16-6-7-20-21(13-16)32-10-9-31-20/h2-7,13,15,19H,8-12,14H2,1H3,(H,25,26)(H,27,30)/t15-,19-/m1/s1
• InChIKey: RESSUOOYCSDXPK-DNVCBOLYSA-N
• XLogP: 3.30
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 2447828) is (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is CSCC[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2ccccc2[nH]1.

What is the InChIKey of (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is RESSUOOYCSDXPK-DNVCBOLYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-33-11-8-19(23-25-17-4-2-3-5-18(17)26-23)27-24(30)15-12-22(29)28(14-15)16-6-7-20-21(13-16)32-10-9-31-20/h2-7,13,15,19H,8-12,14H2,1H3,(H,25,26)(H,27,30)/t15-,19-/m1/s1.

What are the key properties of (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2447828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).