methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate

C41H51F3N8O7 — CID 90732033

About methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate (PubChem CID 90732033) has the molecular formula C41H51F3N8O7 and a molecular weight of 824.90 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate
• PubChem CID: 90732033
• Molecular Formula: C41H51F3N8O7
• Molecular Weight: 824.90 g/mol
• Exact Mass: 824.38
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate
• SMILES: COC(=O)NC(CCOCC(F)(F)F)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H51F3N8O7/c1-24(2)34(50-40(56)58-4)38(54)52-19-6-8-33(52)36-46-22-31(48-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)30-21-45-35(47-30)32-7-5-18-51(32)37(53)29(49-39(55)57-3)17-20-59-23-41(42,43)44/h9-16,21-22,24,29,32-34,38,54H,5-8,17-20,23H2,1-4H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)
• InChIKey: ZJURKSXWPMJQII-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 187.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.90
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate (CID 90732033) is methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate is COC(=O)NC(CCOCC(F)(F)F)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate?

The InChIKey is ZJURKSXWPMJQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F3N8O7/c1-24(2)34(50-40(56)58-4)38(54)52-19-6-8-33(52)36-46-22-31(48-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)30-21-45-35(47-30)32-7-5-18-51(32)37(53)29(49-39(55)57-3)17-20-59-23-41(42,43)44/h9-16,21-22,24,29,32-34,38,54H,5-8,17-20,23H2,1-4H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56).

What are the key properties of methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate has a molecular weight of 824.90 g/mol, XLogP of 6.33, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl]carbamate is sourced from PubChem (CID 90732033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).