methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H48Br2N8O6 — CID 53251167

About methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53251167) has the molecular formula C42H48Br2N8O6 and a molecular weight of 920.70 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53251167
• Molecular Formula: C42H48Br2N8O6
• Molecular Weight: 920.70 g/mol
• Exact Mass: 918.21
• IUPAC Name: methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@@H]6C[C@@H]6N5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]c4Br)cc3)cc2)c(Br)[nH]1)C(C)C
• InChI: InChI=1S/C42H48Br2N8O6/c1-19(2)31(47-41(55)57-5)39(53)51-27-15-25(27)17-29(51)37-45-33(35(43)49-37)23-11-7-21(8-12-23)22-9-13-24(14-10-22)34-36(44)50-38(46-34)30-18-26-16-28(26)52(30)40(54)32(20(3)4)48-42(56)58-6/h7-14,19-20,25-32H,15-18H2,1-6H3,(H,45,49)(H,46,50)(H,47,55)(H,48,56)/t25-,26+,27-,28+,29-,30-,31+,32-/m0/s1
• InChIKey: ORQGQYMIYVRULK-NAJNZYPWSA-N
• XLogP: 7.74
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.70
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53251167) is methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@@H]6C[C@@H]6N5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]c4Br)cc3)cc2)c(Br)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ORQGQYMIYVRULK-NAJNZYPWSA-N. The full InChI is InChI=1S/C42H48Br2N8O6/c1-19(2)31(47-41(55)57-5)39(53)51-27-15-25(27)17-29(51)37-45-33(35(43)49-37)23-11-7-21(8-12-23)22-9-13-24(14-10-22)34-36(44)50-38(46-34)30-18-26-16-28(26)52(30)40(54)32(20(3)4)48-42(56)58-6/h7-14,19-20,25-32H,15-18H2,1-6H3,(H,45,49)(H,46,50)(H,47,55)(H,48,56)/t25-,26+,27-,28+,29-,30-,31+,32-/m0/s1.

What are the key properties of methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 920.70 g/mol, XLogP of 7.74, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-bromo-4-[4-[4-[5-bromo-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53251167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).