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

C42H49BrN8O6 — CID 58519352

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

methyl N-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58519352) has the molecular formula C42H49BrN8O6 and a molecular weight of 841.81 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58519352
• Molecular Formula: C42H49BrN8O6
• Molecular Weight: 841.81 g/mol
• Exact Mass: 840.30
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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)N1C2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CC6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Br)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H49BrN8O6/c1-20(2)33(47-41(54)56-5)39(52)50-29-15-26(29)17-31(50)37-44-19-28(45-37)24-11-7-22(8-12-24)23-9-13-25(14-10-23)35-36(43)49-38(46-35)32-18-27-16-30(27)51(32)40(53)34(21(3)4)48-42(55)57-6/h7-14,19-21,26-27,29-34H,15-18H2,1-6H3,(H,44,45)(H,46,49)(H,47,54)(H,48,55)/t26-,27?,29?,30-,31+,32+,33+,34+/m1/s1
• InChIKey: CCMZIUOEESXKRB-NAOVFINYSA-N
• XLogP: 6.98
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.81
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58519352) is methyl N-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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)N1C2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CC6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Br)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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 CCMZIUOEESXKRB-NAOVFINYSA-N. The full InChI is InChI=1S/C42H49BrN8O6/c1-20(2)33(47-41(54)56-5)39(52)50-29-15-26(29)17-31(50)37-44-19-28(45-37)24-11-7-22(8-12-24)23-9-13-25(14-10-23)35-36(43)49-38(46-35)32-18-27-16-30(27)51(32)40(53)34(21(3)4)48-42(55)57-6/h7-14,19-21,26-27,29-34H,15-18H2,1-6H3,(H,44,45)(H,46,49)(H,47,54)(H,48,55)/t26-,27?,29?,30-,31+,32+,33+,34+/m1/s1.

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

methyl N-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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 841.81 g/mol, XLogP of 6.98, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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 58519352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).