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

C46H54N8O6 — CID 46946145

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

methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46946145) has the molecular formula C46H54N8O6 and a molecular weight of 814.99 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]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-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 46946145
• Molecular Formula: C46H54N8O6
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.42
• IUPAC Name: methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]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](c2ncc(-c3ccc(C#Cc4ccc(-c5cnc([C@@H]6C[C@]7(C)C[C@@H]7N6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)C[C@@H]2C[C@@]21C)C(C)C
• InChI: InChI=1S/C46H54N8O6/c1-25(2)37(51-43(57)59-7)41(55)53-35(21-45(5)22-36(45)53)40-48-24-33(50-40)30-17-13-28(14-18-30)10-9-27-11-15-29(16-12-27)32-23-47-39(49-32)34-19-31-20-46(31,6)54(34)42(56)38(26(3)4)52-44(58)60-8/h11-18,23-26,31,34-38H,19-22H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t31-,34+,35+,36+,37-,38+,45-,46+/m1/s1
• InChIKey: BNVLTSNCWVOCSD-BGRNMEEMSA-N
• XLogP: 6.73
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]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-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46946145) is methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]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-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]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-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]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](c2ncc(-c3ccc(C#Cc4ccc(-c5cnc([C@@H]6C[C@]7(C)C[C@@H]7N6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)C[C@@H]2C[C@@]21C)C(C)C.

What is the InChIKey of methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]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 BNVLTSNCWVOCSD-BGRNMEEMSA-N. The full InChI is InChI=1S/C46H54N8O6/c1-25(2)37(51-43(57)59-7)41(55)53-35(21-45(5)22-36(45)53)40-48-24-33(50-40)30-17-13-28(14-18-30)10-9-27-11-15-29(16-12-27)32-23-47-39(49-32)34-19-31-20-46(31,6)54(34)42(56)38(26(3)4)52-44(58)60-8/h11-18,23-26,31,34-38H,19-22H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t31-,34+,35+,36+,37-,38+,45-,46+/m1/s1.

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

methyl N-[(2R)-1-[(1S,3S,5S)-3-[5-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]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 814.99 g/mol, XLogP of 6.73, 10 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-[4-[2-[4-[2-[(1S,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]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 46946145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).