N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

C20H28N4O2S — CID 46597252

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46597252) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 46597252
• Molecular Formula: C20H28N4O2S
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.19
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CSCC[C@H](NC(=O)C1CC(=O)N(CC(C)C)C1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C20H28N4O2S/c1-13(2)11-24-12-14(10-18(24)25)20(26)23-17(8-9-27-3)19-21-15-6-4-5-7-16(15)22-19/h4-7,13-14,17H,8-12H2,1-3H3,(H,21,22)(H,23,26)/t14?,17-/m0/s1
• InChIKey: ANOTVHACGRRTNW-JRZJBTRGSA-N
• XLogP: 2.98
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 46597252) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is CSCC[C@H](NC(=O)C1CC(=O)N(CC(C)C)C1)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is ANOTVHACGRRTNW-JRZJBTRGSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-13(2)11-24-12-14(10-18(24)25)20(26)23-17(8-9-27-3)19-21-15-6-4-5-7-16(15)22-19/h4-7,13-14,17H,8-12H2,1-3H3,(H,21,22)(H,23,26)/t14?,17-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46597252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).