tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C45H54F3N7O8 — CID 123451679

About tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 123451679) has the molecular formula C45H54F3N7O8 and a molecular weight of 877.96 g/mol. Its IUPAC name is tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 123451679
• Molecular Formula: C45H54F3N7O8
• Molecular Weight: 877.96 g/mol
• Exact Mass: 877.40
• IUPAC Name: tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(COC(=O)N1CC(CN2C(=O)C=CC2=O)C1)NC(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C45H54F3N7O8/c1-28(27-62-43(59)52-20-30(21-52)22-54-38(56)12-13-39(54)57)49-42(58)55(24-32-23-53(25-36(32)48)44(60)63-45(2,3)4)40(31-14-16-61-17-15-31)41-50-37(34-18-33(46)10-11-35(34)47)26-51(41)19-29-8-6-5-7-9-29/h5-13,18,26,28,30-32,36,40H,14-17,19-25,27H2,1-4H3,(H,49,58)
• InChIKey: PYVLWSUYFUFBPT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 155.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.96
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 123451679) is tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(COC(=O)N1CC(CN2C(=O)C=CC2=O)C1)NC(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is PYVLWSUYFUFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F3N7O8/c1-28(27-62-43(59)52-20-30(21-52)22-54-38(56)12-13-39(54)57)49-42(58)55(24-32-23-53(25-36(32)48)44(60)63-45(2,3)4)40(31-14-16-61-17-15-31)41-50-37(34-18-33(46)10-11-35(34)47)26-51(41)19-29-8-6-5-7-9-29/h5-13,18,26,28,30-32,36,40H,14-17,19-25,27H2,1-4H3,(H,49,58).

What are the key properties of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 877.96 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123451679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).