methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate

C42H47N7O4 — CID 70986172

About methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 70986172) has the molecular formula C42H47N7O4 and a molecular weight of 713.88 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 70986172
• Molecular Formula: C42H47N7O4
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.37
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)CC(C)C)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H47N7O4/c1-21(2)14-36(50)48-32-16-27(32)19-35(48)40-44-30-13-11-26-15-25(10-12-29(26)38(30)46-40)23-6-8-24(9-7-23)31-20-43-39(45-31)34-18-28-17-33(28)49(34)41(51)37(22(3)4)47-42(52)53-5/h6-13,15,20-22,27-28,32-35,37H,14,16-19H2,1-5H3,(H,43,45)(H,44,46)(H,47,52)/t27-,28?,32-,33?,34+,35+,37+/m1/s1
• InChIKey: SVYPTFHXNDBWPC-LGAQONNNSA-N
• XLogP: 7.52
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate (CID 70986172) is methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)CC(C)C)nc54)c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is SVYPTFHXNDBWPC-LGAQONNNSA-N. The full InChI is InChI=1S/C42H47N7O4/c1-21(2)14-36(50)48-32-16-27(32)19-35(48)40-44-30-13-11-26-15-25(10-12-29(26)38(30)46-40)23-6-8-24(9-7-23)31-20-43-39(45-31)34-18-28-17-33(28)49(34)41(51)37(22(3)4)47-42(52)53-5/h6-13,15,20-22,27-28,32-35,37H,14,16-19H2,1-5H3,(H,43,45)(H,44,46)(H,47,52)/t27-,28?,32-,33?,34+,35+,37+/m1/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 713.88 g/mol, XLogP of 7.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(3S)-3-[5-[4-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70986172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).