methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate

C43H52F2N8O7 — CID 123760199

About methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate

methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate (PubChem CID 123760199) has the molecular formula C43H52F2N8O7 and a molecular weight of 830.93 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate
• PubChem CID: 123760199
• Molecular Formula: C43H52F2N8O7
• Molecular Weight: 830.93 g/mol
• Exact Mass: 830.39
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate
• SMILES: COC(=O)NC(C=C(C)C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(COC(F)F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C43H52F2N8O7/c1-24(2)18-31(50-42(56)58-5)39(54)52-17-7-8-34(52)37-46-20-32(48-37)29-13-9-27(10-14-29)28-11-15-30(16-12-28)33-21-47-38(49-33)35-19-26(23-60-41(44)45)22-53(35)40(55)36(25(3)4)51-43(57)59-6/h9-16,18,20-21,25-26,31,34-36,41H,7-8,17,19,22-23H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)
• InChIKey: YAESWSJKNOEZDK-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.93
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate (CID 123760199) is methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate is COC(=O)NC(C=C(C)C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(COC(F)F)CN5C(=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-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate?

The InChIKey is YAESWSJKNOEZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F2N8O7/c1-24(2)18-31(50-42(56)58-5)39(54)52-17-7-8-34(52)37-46-20-32(48-37)29-13-9-27(10-14-29)28-11-15-30(16-12-28)33-21-47-38(49-33)35-19-26(23-60-41(44)45)22-53(35)40(55)36(25(3)4)51-43(57)59-6/h9-16,18,20-21,25-26,31,34-36,41H,7-8,17,19,22-23H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57).

What are the key properties of methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate has a molecular weight of 830.93 g/mol, XLogP of 7.00, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[2-[4-(difluoromethoxymethyl)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopent-3-en-2-yl]carbamate is sourced from PubChem (CID 123760199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).