methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H60N8O10 — CID 76687452

About methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 76687452) has the molecular formula C49H60N8O10 and a molecular weight of 921.06 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 76687452
• Molecular Formula: C49H60N8O10
• Molecular Weight: 921.06 g/mol
• Exact Mass: 920.44
• IUPAC Name: methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COCCOc1cc(-c2cnc(C3CCCN3C(=O)C(NC(=O)OC)c3ccccc3)[nH]2)ccc1-c1ccc(-c2cnc(C3CCCN3C(=O)C(NC(=O)OC)C(C)C)[nH]2)cc1OCCOC
• InChI: InChI=1S/C49H60N8O10/c1-30(2)42(54-48(60)64-5)46(58)56-20-10-14-38(56)44-50-28-36(52-44)32-16-18-34(40(26-32)66-24-22-62-3)35-19-17-33(27-41(35)67-25-23-63-4)37-29-51-45(53-37)39-15-11-21-57(39)47(59)43(55-49(61)65-6)31-12-8-7-9-13-31/h7-9,12-13,16-19,26-30,38-39,42-43H,10-11,14-15,20-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)
• InChIKey: HBLOKSVTHOXULK-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 211.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.06
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 76687452) is methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COCCOc1cc(-c2cnc(C3CCCN3C(=O)C(NC(=O)OC)c3ccccc3)[nH]2)ccc1-c1ccc(-c2cnc(C3CCCN3C(=O)C(NC(=O)OC)C(C)C)[nH]2)cc1OCCOC.

What is the InChIKey of methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is HBLOKSVTHOXULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N8O10/c1-30(2)42(54-48(60)64-5)46(58)56-20-10-14-38(56)44-50-28-36(52-44)32-16-18-34(40(26-32)66-24-22-62-3)35-19-17-33(27-41(35)67-25-23-63-4)37-29-51-45(53-37)39-15-11-21-57(39)47(59)43(55-49(61)65-6)31-12-8-7-9-13-31/h7-9,12-13,16-19,26-30,38-39,42-43H,10-11,14-15,20-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61).

What are the key properties of methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 921.06 g/mol, XLogP of 6.99, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methoxyethoxy)phenyl]-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 76687452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).