tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate

C46H56F2N6O10 — CID 123231908

About tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123231908) has the molecular formula C46H56F2N6O10 and a molecular weight of 890.98 g/mol. Its IUPAC name is tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 123231908
• Molecular Formula: C46H56F2N6O10
• Molecular Weight: 890.98 g/mol
• Exact Mass: 890.40
• IUPAC Name: tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)OC(C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1C(=O)NCCOCCN1C(=O)C=CC1=O)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C46H56F2N6O10/c1-29(63-30(2)55)44(59)54(26-33-25-52(45(60)64-46(3,4)5)27-36(33)43(58)49-17-21-62-22-18-53-39(56)13-14-40(53)57)41(32-15-19-61-20-16-32)42-50-38(35-23-34(47)11-12-37(35)48)28-51(42)24-31-9-7-6-8-10-31/h6-14,23,28-29,32-33,36,41H,15-22,24-27H2,1-5H3,(H,49,58)
• InChIKey: PFRVYPUYPZCTOU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 178.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.98
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 123231908) is tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(=O)OC(C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1C(=O)NCCOCCN1C(=O)C=CC1=O)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is PFRVYPUYPZCTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56F2N6O10/c1-29(63-30(2)55)44(59)54(26-33-25-52(45(60)64-46(3,4)5)27-36(33)43(58)49-17-21-62-22-18-53-39(56)13-14-40(53)57)41(32-15-19-61-20-16-32)42-50-38(35-23-34(47)11-12-37(35)48)28-51(42)24-31-9-7-6-8-10-31/h6-14,23,28-29,32-33,36,41H,15-22,24-27H2,1-5H3,(H,49,58).

What are the key properties of tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 890.98 g/mol, XLogP of 4.67, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123231908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).