methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H54N8O6 — CID 56645975

About methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56645975) has the molecular formula C44H54N8O6 and a molecular weight of 790.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56645975
• Molecular Formula: C44H54N8O6
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.42
• IUPAC Name: methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H]2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@]67CC[C@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)cc4)cc3)[nH]1)C2)C(C)C
• InChI: InChI=1S/C44H54N8O6/c1-25(2)35(49-41(55)57-5)37(53)51-23-27-15-17-43(51,19-27)39-45-21-33(47-39)31-11-7-29(8-12-31)30-9-13-32(14-10-30)34-22-46-40(48-34)44-18-16-28(20-44)24-52(44)38(54)36(26(3)4)50-42(56)58-6/h7-14,21-22,25-28,35-36H,15-20,23-24H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t27-,28-,35-,36-,43+,44?/m0/s1
• InChIKey: XXYYOPNSOCTLDN-BJVZZNGSSA-N
• XLogP: 6.57
• 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	790.97
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56645975) is methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H]2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@]67CC[C@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)cc4)cc3)[nH]1)C2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XXYYOPNSOCTLDN-BJVZZNGSSA-N. The full InChI is InChI=1S/C44H54N8O6/c1-25(2)35(49-41(55)57-5)37(53)51-23-27-15-17-43(51,19-27)39-45-21-33(47-39)31-11-7-29(8-12-31)30-9-13-32(14-10-30)34-22-46-40(48-34)44-18-16-28(20-44)24-52(44)38(54)36(26(3)4)50-42(56)58-6/h7-14,21-22,25-28,35-36H,15-20,23-24H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t27-,28-,35-,36-,43+,44?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 790.97 g/mol, XLogP of 6.57, 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,4S)-1-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56645975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).