methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H60N8O10 — CID 76687424

About methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76687424) has the molecular formula C44H60N8O10 and a molecular weight of 861.01 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76687424
• Molecular Formula: C44H60N8O10
• Molecular Weight: 861.01 g/mol
• Exact Mass: 860.44
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCOc1c(-c2ccc(-c3cnc(C(C)NC(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)ccc(-c2cnc(C3CCCN3C(=O)C(NC(=O)OC)C(C)C)[nH]2)c1OCCOC
• InChI: InChI=1S/C44H60N8O10/c1-25(2)35(50-43(55)59-8)41(53)47-27(5)39-45-23-32(48-39)29-14-12-28(13-15-29)30-16-17-31(38(62-22-20-58-7)37(30)61-21-19-57-6)33-24-46-40(49-33)34-11-10-18-52(34)42(54)36(26(3)4)51-44(56)60-9/h12-17,23-27,34-36H,10-11,18-22H2,1-9H3,(H,45,48)(H,46,49)(H,47,53)(H,50,55)(H,51,56)
• InChIKey: UCXFVSJHJSFMHZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 220.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.01
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
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-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76687424) is methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOc1c(-c2ccc(-c3cnc(C(C)NC(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)ccc(-c2cnc(C3CCCN3C(=O)C(NC(=O)OC)C(C)C)[nH]2)c1OCCOC.

What is the InChIKey of methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UCXFVSJHJSFMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N8O10/c1-25(2)35(50-43(55)59-8)41(53)47-27(5)39-45-23-32(48-39)29-14-12-28(13-15-29)30-16-17-31(38(62-22-20-58-7)37(30)61-21-19-57-6)33-24-46-40(49-33)34-11-10-18-52(34)42(54)36(26(3)4)51-44(56)60-9/h12-17,23-27,34-36H,10-11,18-22H2,1-9H3,(H,45,48)(H,46,49)(H,47,53)(H,50,55)(H,51,56).

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

methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 861.01 g/mol, XLogP of 5.79, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76687424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).