(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide

C40H48F3N5O5 — CID 86271070

About (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide

(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide (PubChem CID 86271070) has the molecular formula C40H48F3N5O5 and a molecular weight of 735.85 g/mol. Its IUPAC name is (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
• PubChem CID: 86271070
• Molecular Formula: C40H48F3N5O5
• Molecular Weight: 735.85 g/mol
• Exact Mass: 735.36
• IUPAC Name: (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
• SMILES: C[C@H](O)C(=O)N(CC1CN(CCCCCCN2C(=O)C=CC2=O)C[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C40H48F3N5O5/c1-27(49)40(52)48(24-30-23-45(25-34(30)43)17-7-2-3-8-18-47-36(50)13-14-37(47)51)38(29-15-19-53-20-16-29)39-44-35(32-21-31(41)11-12-33(32)42)26-46(39)22-28-9-5-4-6-10-28/h4-6,9-14,21,26-27,29-30,34,38,49H,2-3,7-8,15-20,22-25H2,1H3/t27-,30?,34-,38+/m0/s1
• InChIKey: PBZFTSKESUIPRR-CFHCNCISSA-N
• XLogP: 5.31
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.85
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?

The IUPAC name of (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide (CID 86271070) is (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide.

What is the SMILES notation for (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?

The canonical SMILES for (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide is C[C@H](O)C(=O)N(CC1CN(CCCCCCN2C(=O)C=CC2=O)C[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?

The InChIKey is PBZFTSKESUIPRR-CFHCNCISSA-N. The full InChI is InChI=1S/C40H48F3N5O5/c1-27(49)40(52)48(24-30-23-45(25-34(30)43)17-7-2-3-8-18-47-36(50)13-14-37(47)51)38(29-15-19-53-20-16-29)39-44-35(32-21-31(41)11-12-33(32)42)26-46(39)22-28-9-5-4-6-10-28/h4-6,9-14,21,26-27,29-30,34,38,49H,2-3,7-8,15-20,22-25H2,1H3/t27-,30?,34-,38+/m0/s1.

What are the key properties of (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?

(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide has a molecular weight of 735.85 g/mol, XLogP of 5.31, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 86271070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).