(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

C28H29FN4OS — CID 42165327

About (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 42165327) has the molecular formula C28H29FN4OS and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 42165327
• Molecular Formula: C28H29FN4OS
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.20
• IUPAC Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCCc2cccc(F)c2)c1
• InChI: InChI=1S/C28H29FN4OS/c1-19-6-4-8-21(14-19)17-33-18-23(35-28-31-24-10-2-3-11-25(24)32-28)16-26(33)27(34)30-13-12-20-7-5-9-22(29)15-20/h2-11,14-15,23,26H,12-13,16-18H2,1H3,(H,30,34)(H,31,32)/t23-,26-/m0/s1
• InChIKey: JFISIOWSIZDEOL-OZXSUGGESA-N
• XLogP: 5.10
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 42165327) is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1cccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCCc2cccc(F)c2)c1.

What is the InChIKey of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is JFISIOWSIZDEOL-OZXSUGGESA-N. The full InChI is InChI=1S/C28H29FN4OS/c1-19-6-4-8-21(14-19)17-33-18-23(35-28-31-24-10-2-3-11-25(24)32-28)16-26(33)27(34)30-13-12-20-7-5-9-22(29)15-20/h2-11,14-15,23,26H,12-13,16-18H2,1H3,(H,30,34)(H,31,32)/t23-,26-/m0/s1.

What are the key properties of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42165327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).