3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide

C34H38F3N5O3 — CID 69359459

About 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide

3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide (PubChem CID 69359459) has the molecular formula C34H38F3N5O3 and a molecular weight of 621.70 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
• PubChem CID: 69359459
• Molecular Formula: C34H38F3N5O3
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.29
• IUPAC Name: 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
• SMILES: CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C34H38F3N5O3/c1-4-41-21-38-31-27(41)17-23(18-28(31)42-15-9-14-30(42)44)32(45)40-26(16-22-10-6-5-7-11-22)29(43)20-39-33(2,3)24-12-8-13-25(19-24)34(35,36)37/h5-8,10-13,17-19,21,26,29,39,43H,4,9,14-16,20H2,1-3H3,(H,40,45)/t26-,29-/m0/s1
• InChIKey: JWKNCOPNSMONKG-WNJJXGMVSA-N
• XLogP: 5.43
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

The IUPAC name of 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide (CID 69359459) is 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

The canonical SMILES for 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide is CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc21.

What is the InChIKey of 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

The InChIKey is JWKNCOPNSMONKG-WNJJXGMVSA-N. The full InChI is InChI=1S/C34H38F3N5O3/c1-4-41-21-38-31-27(41)17-23(18-28(31)42-15-9-14-30(42)44)32(45)40-26(16-22-10-6-5-7-11-22)29(43)20-39-33(2,3)24-12-8-13-25(19-24)34(35,36)37/h5-8,10-13,17-19,21,26,29,39,43H,4,9,14-16,20H2,1-3H3,(H,40,45)/t26-,29-/m0/s1.

What are the key properties of 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide has a molecular weight of 621.70 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 69359459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).