methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate

C44H56N8O6 — CID 163763362

About methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate

methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 163763362) has the molecular formula C44H56N8O6 and a molecular weight of 792.98 g/mol. Its IUPAC name is methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate
• PubChem CID: 163763362
• Molecular Formula: C44H56N8O6
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.43
• IUPAC Name: methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate
• SMILES: COC(=O)NC1CCC(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C6CCC(NC(O)OC)CC6)[nH]5)cc4)cc3)[nH]2)CC1
• InChI: InChI=1S/C44H56N8O6/c1-57-43(55)47-33-19-15-31(16-20-33)41(53)51-23-3-5-37(51)39-45-25-35(49-39)29-11-7-27(8-12-29)28-9-13-30(14-10-28)36-26-46-40(50-36)38-6-4-24-52(38)42(54)32-17-21-34(22-18-32)48-44(56)58-2/h7-14,25-26,31-34,37-38,43,47,55H,3-6,15-24H2,1-2H3,(H,45,49)(H,46,50)(H,48,56)/t31?,32?,33?,34?,37-,38-,43?/m0/s1
• InChIKey: MACWSNPTALYAPC-SCHIYGTFSA-N
• XLogP: 6.45
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?

The IUPAC name of methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate (CID 163763362) is methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate.

What is the SMILES notation for methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?

The canonical SMILES for methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate is COC(=O)NC1CCC(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C6CCC(NC(O)OC)CC6)[nH]5)cc4)cc3)[nH]2)CC1.

What is the InChIKey of methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?

The InChIKey is MACWSNPTALYAPC-SCHIYGTFSA-N. The full InChI is InChI=1S/C44H56N8O6/c1-57-43(55)47-33-19-15-31(16-20-33)41(53)51-23-3-5-37(51)39-45-25-35(49-39)29-11-7-27(8-12-29)28-9-13-30(14-10-28)36-26-46-40(50-36)38-6-4-24-52(38)42(54)32-17-21-34(22-18-32)48-44(56)58-2/h7-14,25-26,31-34,37-38,43,47,55H,3-6,15-24H2,1-2H3,(H,45,49)(H,46,50)(H,48,56)/t31?,32?,33?,34?,37-,38-,43?/m0/s1.

What are the key properties of methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?

methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 792.98 g/mol, XLogP of 6.45, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 163763362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).