methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C58H56N8O6 — CID 46869890

About methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 46869890) has the molecular formula C58H56N8O6 and a molecular weight of 961.14 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 46869890
• Molecular Formula: C58H56N8O6
• Molecular Weight: 961.14 g/mol
• Exact Mass: 960.43
• IUPAC Name: methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1[C@@H](c2ccccc2)CC[C@@H]1c1nc2ccc(C/C=C/Cc3ccc4nc([C@H]5CC[C@H](c6ccccc6)N5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C58H56N8O6/c1-71-57(69)63-51(41-23-11-5-12-24-41)55(67)65-47(39-19-7-3-8-20-39)31-33-49(65)53-59-43-29-27-37(35-45(43)61-53)17-15-16-18-38-28-30-44-46(36-38)62-54(60-44)50-34-32-48(40-21-9-4-10-22-40)66(50)56(68)52(64-58(70)72-2)42-25-13-6-14-26-42/h3-16,19-30,35-36,47-52H,17-18,31-34H2,1-2H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/b16-15+/t47-,48-,49-,50-,51-,52-/m1/s1
• InChIKey: QJIQMCLEGTZXNQ-RKBVMJAASA-N
• XLogP: 10.78
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.14
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 46869890) is methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1[C@@H](c2ccccc2)CC[C@@H]1c1nc2ccc(C/C=C/Cc3ccc4nc([C@H]5CC[C@H](c6ccccc6)N5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is QJIQMCLEGTZXNQ-RKBVMJAASA-N. The full InChI is InChI=1S/C58H56N8O6/c1-71-57(69)63-51(41-23-11-5-12-24-41)55(67)65-47(39-19-7-3-8-20-39)31-33-49(65)53-59-43-29-27-37(35-45(43)61-53)17-15-16-18-38-28-30-44-46(36-38)62-54(60-44)50-34-32-48(40-21-9-4-10-22-40)66(50)56(68)52(64-58(70)72-2)42-25-13-6-14-26-42/h3-16,19-30,35-36,47-52H,17-18,31-34H2,1-2H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/b16-15+/t47-,48-,49-,50-,51-,52-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 961.14 g/mol, XLogP of 10.78, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 46869890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).