[(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C44H48N8O6 — CID 71205615

About [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 71205615) has the molecular formula C44H48N8O6 and a molecular weight of 784.92 g/mol. Its IUPAC name is [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 71205615
• Molecular Formula: C44H48N8O6
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.37
• IUPAC Name: [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c(ccc3cc(C#Cc4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C44H48N8O6/c1-21(2)36(49-43(55)58-6)41(53)51-32-17-26(32)20-35(51)40-46-30-14-11-25-15-23(9-12-28(25)37(30)48-40)7-8-24-10-13-29-31(16-24)47-39(45-29)34-19-27-18-33(27)52(34)42(54)38(22(3)4)50(5)44(56)57/h9-16,21-22,26-27,32-36,38H,17-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t26-,27-,32-,33-,34+,35+,36+,38+/m1/s1
• InChIKey: ACTFUVSRJLCEMM-WYLHVGKCSA-N
• XLogP: 6.33
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 71205615) is [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c(ccc3cc(C#Cc4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is ACTFUVSRJLCEMM-WYLHVGKCSA-N. The full InChI is InChI=1S/C44H48N8O6/c1-21(2)36(49-43(55)58-6)41(53)51-32-17-26(32)20-35(51)40-46-30-14-11-25-15-23(9-12-28(25)37(30)48-40)7-8-24-10-13-29-31(16-24)47-39(45-29)34-19-27-18-33(27)52(34)42(54)38(22(3)4)50(5)44(56)57/h9-16,21-22,26-27,32-36,38H,17-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t26-,27-,32-,33-,34+,35+,36+,38+/m1/s1.

What are the key properties of [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 784.92 g/mol, XLogP of 6.33, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 71205615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).