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

C43H52N8O6 — CID 118461059

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

methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118461059) has the molecular formula C43H52N8O6 and a molecular weight of 776.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118461059
• Molecular Formula: C43H52N8O6
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.40
• IUPAC Name: methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methyl-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@@]2(C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H]6C[C@@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H52N8O6/c1-22(2)35(48-41(54)56-6)39(52)50-31-16-28(31)17-32(50)37-44-20-29(46-37)26-12-8-24(9-13-26)25-10-14-27(15-11-25)30-21-45-38(47-30)33-18-43(5)19-34(43)51(33)40(53)36(23(3)4)49-42(55)57-7/h8-15,20-23,28,31-36H,16-19H2,1-7H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t28-,31-,32-,33-,34-,35-,36-,43+/m0/s1
• InChIKey: UXZJPXPBMZBJAC-WSJUVHJQSA-N
• XLogP: 6.61
• 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	776.94
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118461059) is methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methyl-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-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methyl-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@@]2(C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H]6C[C@@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is UXZJPXPBMZBJAC-WSJUVHJQSA-N. The full InChI is InChI=1S/C43H52N8O6/c1-22(2)35(48-41(54)56-6)39(52)50-31-16-28(31)17-32(50)37-44-20-29(46-37)26-12-8-24(9-13-26)25-10-14-27(15-11-25)30-21-45-38(47-30)33-18-43(5)19-34(43)51(33)40(53)36(23(3)4)49-42(55)57-7/h8-15,20-23,28,31-36H,16-19H2,1-7H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t28-,31-,32-,33-,34-,35-,36-,43+/m0/s1.

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

methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 776.94 g/mol, XLogP of 6.61, 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-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118461059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).