methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate

C46H54N8O6 — CID 59539150

About methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate

methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate (PubChem CID 59539150) has the molecular formula C46H54N8O6 and a molecular weight of 814.99 g/mol. Its IUPAC name is methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate
• PubChem CID: 59539150
• Molecular Formula: C46H54N8O6
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.42
• IUPAC Name: methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate
• SMILES: COO/C=N/C1CCC(C(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)C7CCC(NC(=O)OC)CC7)[nH]c6c5)cc4)cc3[nH]2)CC1
• InChI: InChI=1S/C46H54N8O6/c1-58-46(57)48-35-19-13-31(14-20-35)45(56)54-24-4-6-41(54)43-50-37-22-16-33(26-39(37)52-43)29-9-7-28(8-10-29)32-15-21-36-38(25-32)51-42(49-36)40-5-3-23-53(40)44(55)30-11-17-34(18-12-30)47-27-60-59-2/h7-10,15-16,21-22,25-27,30-31,34-35,40-41H,3-6,11-14,17-20,23-24H2,1-2H3,(H,48,57)(H,49,51)(H,50,52)/b47-27+/t30?,31?,34?,35?,40-,41-/m0/s1
• InChIKey: YCOMEDKYYUGWFP-UNYFYIFXSA-N
• XLogP: 8.18
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate?

The IUPAC name of methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate (CID 59539150) is methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate.

What is the SMILES notation for methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate?

The canonical SMILES for methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate is COO/C=N/C1CCC(C(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)C7CCC(NC(=O)OC)CC7)[nH]c6c5)cc4)cc3[nH]2)CC1.

What is the InChIKey of methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate?

The InChIKey is YCOMEDKYYUGWFP-UNYFYIFXSA-N. The full InChI is InChI=1S/C46H54N8O6/c1-58-46(57)48-35-19-13-31(14-20-35)45(56)54-24-4-6-41(54)43-50-37-22-16-33(26-39(37)52-43)29-9-7-28(8-10-29)32-15-21-36-38(25-32)51-42(49-36)40-5-3-23-53(40)44(55)30-11-17-34(18-12-30)47-27-60-59-2/h7-10,15-16,21-22,25-27,30-31,34-35,40-41H,3-6,11-14,17-20,23-24H2,1-2H3,(H,48,57)(H,49,51)(H,50,52)/b47-27+/t30?,31?,34?,35?,40-,41-/m0/s1.

What are the key properties of methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate?

methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate has a molecular weight of 814.99 g/mol, XLogP of 8.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]methanimidate is sourced from PubChem (CID 59539150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).