methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate

C50H46N8O6 — CID 59539133

IUPACmethoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate
SMILESCOO/C=N/[C@@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C50H46N8O6/c1-62-50(61)56-45(31-11-7-4-8-12-31)49(60)58-41-24-35(41)26-43(58)47-53-37-20-18-33(22-39(37)55-47)29-15-13-28(14-16-29)32-17-19-36-38(21-32)54-46(52-36)42-25-34-23-40(34)57(42)48(59)44(51-27-64-63-2)30-9-5-3-6-10-30/h3-22,27,34-35,40-45H,23-26H2,1-2H3,(H,52,54)(H,53,55)(H,56,61)/b51-27+/t34-,35-,40-,41-,42+,43+,44-,45-/m1/s1
InChIKeyRMHBBJOLUXZMLQ-AWHMKHQOSA-N
MW854.97 g/mol
LogP8.54
Rot. Bonds12

About methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate

methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 59539133) has the molecular formula C50H46N8O6 and a molecular weight of 854.97 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate.

Molecular Properties

Compound Namemethoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate
PubChem CID59539133
Molecular FormulaC50H46N8O6
Molecular Weight854.97 g/mol
Exact Mass854.35
IUPAC Namemethoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate
SMILESCOO/C=N/[C@@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C50H46N8O6/c1-62-50(61)56-45(31-11-7-4-8-12-31)49(60)58-41-24-35(41)26-43(58)47-53-37-20-18-33(22-39(37)55-47)29-15-13-28(14-16-29)32-17-19-36-38(21-32)54-46(52-36)42-25-34-23-40(34)57(42)48(59)44(51-27-64-63-2)30-9-5-3-6-10-30/h3-22,27,34-35,40-45H,23-26H2,1-2H3,(H,52,54)(H,53,55)(H,56,61)/b51-27+/t34-,35-,40-,41-,42+,43+,44-,45-/m1/s1
InChIKeyRMHBBJOLUXZMLQ-AWHMKHQOSA-N
XLogP8.54
TPSA167.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.97
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?
The IUPAC name of methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate (CID 59539133) is methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate.
What is the SMILES notation for methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?
The canonical SMILES for methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate is COO/C=N/[C@@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?
The InChIKey is RMHBBJOLUXZMLQ-AWHMKHQOSA-N. The full InChI is InChI=1S/C50H46N8O6/c1-62-50(61)56-45(31-11-7-4-8-12-31)49(60)58-41-24-35(41)26-43(58)47-53-37-20-18-33(22-39(37)55-47)29-15-13-28(14-16-29)32-17-19-36-38(21-32)54-46(52-36)42-25-34-23-40(34)57(42)48(59)44(51-27-64-63-2)30-9-5-3-6-10-30/h3-22,27,34-35,40-45H,23-26H2,1-2H3,(H,52,54)(H,53,55)(H,56,61)/b51-27+/t34-,35-,40-,41-,42+,43+,44-,45-/m1/s1.
What are the key properties of methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?
methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 854.97 g/mol, XLogP of 8.54, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy N-[(1R)-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 59539133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).