methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate

C43H57ClN8O4S — CID 123766244

About methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate

methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 123766244) has the molecular formula C43H57ClN8O4S and a molecular weight of 817.50 g/mol. Its IUPAC name is methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 123766244
• Molecular Formula: C43H57ClN8O4S
• Molecular Weight: 817.50 g/mol
• Exact Mass: 816.39
• IUPAC Name: methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COCNC(CC(C)C)C(=O)N1CC(SC)CC1c1ncc(-c2ccc(-c3ccc(-c4nc(C5CC6CC6N5CC(NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)[nH]1
• InChI: InChI=1S/C43H57ClN8O4S/c1-24(2)16-32(46-23-55-5)42(53)52-21-31(57-7)19-37(52)40-45-20-33(47-40)28-12-8-26(9-13-28)27-10-14-29(15-11-27)38-39(44)50-41(49-38)36-18-30-17-35(30)51(36)22-34(25(3)4)48-43(54)56-6/h8-15,20,24-25,30-32,34-37,46H,16-19,21-23H2,1-7H3,(H,45,47)(H,48,54)(H,49,50)
• InChIKey: FQBUNAYGWGWXML-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 140.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.50
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate (CID 123766244) is methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate is COCNC(CC(C)C)C(=O)N1CC(SC)CC1c1ncc(-c2ccc(-c3ccc(-c4nc(C5CC6CC6N5CC(NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate?

The InChIKey is FQBUNAYGWGWXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57ClN8O4S/c1-24(2)16-32(46-23-55-5)42(53)52-21-31(57-7)19-37(52)40-45-20-33(47-40)28-12-8-26(9-13-28)27-10-14-29(15-11-27)38-39(44)50-41(49-38)36-18-30-17-35(30)51(36)22-34(25(3)4)48-43(54)56-6/h8-15,20,24-25,30-32,34-37,46H,16-19,21-23H2,1-7H3,(H,45,47)(H,48,54)(H,49,50).

What are the key properties of methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate?

methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 817.50 g/mol, XLogP of 7.92, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[3-[5-chloro-4-[4-[4-[2-[1-[2-(methoxymethylamino)-4-methylpentanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123766244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).