methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate

C48H51N7O6 — CID 160508293

About methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate

methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate (PubChem CID 160508293) has the molecular formula C48H51N7O6 and a molecular weight of 821.98 g/mol. Its IUPAC name is methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate
• PubChem CID: 160508293
• Molecular Formula: C48H51N7O6
• Molecular Weight: 821.98 g/mol
• Exact Mass: 821.39
• IUPAC Name: methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate
• SMILES: COC(=O)C[C@@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H51N7O6/c1-27(2)41(53-48(59)61-4)47(58)54-22-8-11-39(54)44-50-37-21-18-32-23-31(17-20-35(32)42(37)52-44)28-12-14-30(15-13-28)38-26-49-45(51-38)43-33-16-19-34(24-33)55(43)46(57)36(25-40(56)60-3)29-9-6-5-7-10-29/h5-7,9-10,12-15,17-18,20-21,23,26-27,33-34,36,39,41,43H,8,11,16,19,22,24-25H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)/t33-,34+,36+,39-,41-,43-/m0/s1
• InChIKey: QSRZVJYQHXMYDL-YQEXXKBUSA-N
• XLogP: 8.22
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.98
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate?

The IUPAC name of methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate (CID 160508293) is methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate.

What is the SMILES notation for methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate?

The canonical SMILES for methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate?

The InChIKey is QSRZVJYQHXMYDL-YQEXXKBUSA-N. The full InChI is InChI=1S/C48H51N7O6/c1-27(2)41(53-48(59)61-4)47(58)54-22-8-11-39(54)44-50-37-21-18-32-23-31(17-20-35(32)42(37)52-44)28-12-14-30(15-13-28)38-26-49-45(51-38)43-33-16-19-34(24-33)55(43)46(57)36(25-40(56)60-3)29-9-6-5-7-10-29/h5-7,9-10,12-15,17-18,20-21,23,26-27,33-34,36,39,41,43H,8,11,16,19,22,24-25H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)/t33-,34+,36+,39-,41-,43-/m0/s1.

What are the key properties of methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate?

methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 821.98 g/mol, XLogP of 8.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[(1R,3S,4S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 160508293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).