[(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate

C45H43FN8O5 — CID 153084280

About [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate

[(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate (PubChem CID 153084280) has the molecular formula C45H43FN8O5 and a molecular weight of 794.89 g/mol. Its IUPAC name is [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate
• PubChem CID: 153084280
• Molecular Formula: C45H43FN8O5
• Molecular Weight: 794.89 g/mol
• Exact Mass: 794.33
• IUPAC Name: [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate
• SMILES: C=NC1C2C[C@@H](c3ncc(-c4ccc(-c5ccc6c(ccc7[nH]c([C@@H]8CC9CC9N8OC(=O)c8ccccc8)nc76)c5)cc4F)[nH]3)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C21
• InChI: InChI=1S/C45H43FN8O5/c1-22(2)37(52-45(57)58-4)43(55)53-35(20-30-39(47-3)40(30)53)41-48-21-33(50-41)29-14-11-25(17-31(29)46)24-10-13-28-26(16-24)12-15-32-38(28)51-42(49-32)36-19-27-18-34(27)54(36)59-44(56)23-8-6-5-7-9-23/h5-17,21-22,27,30,34-37,39-40H,3,18-20H2,1-2,4H3,(H,48,50)(H,49,51)(H,52,57)/t27?,30?,34?,35-,36-,37-,39?,40?/m0/s1
• InChIKey: VNWSHSMCDQYRJL-LEKBNUHKSA-N
• XLogP: 7.54
• TPSA: 157.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate?

The IUPAC name of [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate (CID 153084280) is [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate.

What is the SMILES notation for [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate?

The canonical SMILES for [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate is C=NC1C2C[C@@H](c3ncc(-c4ccc(-c5ccc6c(ccc7[nH]c([C@@H]8CC9CC9N8OC(=O)c8ccccc8)nc76)c5)cc4F)[nH]3)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C21.

What is the InChIKey of [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate?

The InChIKey is VNWSHSMCDQYRJL-LEKBNUHKSA-N. The full InChI is InChI=1S/C45H43FN8O5/c1-22(2)37(52-45(57)58-4)43(55)53-35(20-30-39(47-3)40(30)53)41-48-21-33(50-41)29-14-11-25(17-31(29)46)24-10-13-28-26(16-24)12-15-32-38(28)51-42(49-32)36-19-27-18-34(27)54(36)59-44(56)23-8-6-5-7-9-23/h5-17,21-22,27,30,34-37,39-40H,3,18-20H2,1-2,4H3,(H,48,50)(H,49,51)(H,52,57)/t27?,30?,34?,35-,36-,37-,39?,40?/m0/s1.

What are the key properties of [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate?

[(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate has a molecular weight of 794.89 g/mol, XLogP of 7.54, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-(methylideneamino)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl] benzoate is sourced from PubChem (CID 153084280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).