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

C41H49F3N6O6 — CID 86271266

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

[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate (PubChem CID 86271266) has the molecular formula C41H49F3N6O6 and a molecular weight of 778.87 g/mol. Its IUPAC name is [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate
• PubChem CID: 86271266
• Molecular Formula: C41H49F3N6O6
• Molecular Weight: 778.87 g/mol
• Exact Mass: 778.37
• IUPAC Name: [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate
• SMILES: C[C@H](OC(=O)NCCCCCCN1C(=O)C=CC1=O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C41H49F3N6O6/c1-27(56-41(54)46-17-7-2-3-8-18-49-36(51)13-14-37(49)52)40(53)50(25-30-22-45-23-34(30)44)38(29-15-19-55-20-16-29)39-47-35(32-21-31(42)11-12-33(32)43)26-48(39)24-28-9-5-4-6-10-28/h4-6,9-14,21,26-27,29-30,34,38,45H,2-3,7-8,15-20,22-25H2,1H3,(H,46,54)/t27-,30-,34-,38+/m0/s1
• InChIKey: KYADULQXXFRWTJ-FXLLUYOTSA-N
• XLogP: 5.33
• TPSA: 135.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.87
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate (CID 86271266) is [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate.

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

The canonical SMILES for [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate is C[C@H](OC(=O)NCCCCCCN1C(=O)C=CC1=O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

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

The InChIKey is KYADULQXXFRWTJ-FXLLUYOTSA-N. The full InChI is InChI=1S/C41H49F3N6O6/c1-27(56-41(54)46-17-7-2-3-8-18-49-36(51)13-14-37(49)52)40(53)50(25-30-22-45-23-34(30)44)38(29-15-19-55-20-16-29)39-47-35(32-21-31(42)11-12-33(32)43)26-48(39)24-28-9-5-4-6-10-28/h4-6,9-14,21,26-27,29-30,34,38,45H,2-3,7-8,15-20,22-25H2,1H3,(H,46,54)/t27-,30-,34-,38+/m0/s1.

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

[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate has a molecular weight of 778.87 g/mol, XLogP of 5.33, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate is sourced from PubChem (CID 86271266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).