methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C44H50N8O8 — CID 171150098

About methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 171150098) has the molecular formula C44H50N8O8 and a molecular weight of 818.93 g/mol. Its IUPAC name is methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 171150098
• Molecular Formula: C44H50N8O8
• Molecular Weight: 818.93 g/mol
• Exact Mass: 818.38
• IUPAC Name: methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(C#CC#Cc2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)OC)[nH]3)cc2-c2ccccc2)[nH]1)C(C)OC
• InChI: InChI=1S/C44H50N8O8/c1-27(57-3)37(49-43(55)59-5)41(53)51-22-12-18-35(51)39-45-25-32(47-39)17-11-10-16-30-20-21-31(24-33(30)29-14-8-7-9-15-29)34-26-46-40(48-34)36-19-13-23-52(36)42(54)38(28(2)58-4)50-44(56)60-6/h7-9,14-15,20-21,24-28,35-38H,12-13,18-19,22-23H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)
• InChIKey: MXGUWENFHIETAG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.93
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 171150098) is methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(C#CC#Cc2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)OC)[nH]3)cc2-c2ccccc2)[nH]1)C(C)OC.

What is the InChIKey of methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is MXGUWENFHIETAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N8O8/c1-27(57-3)37(49-43(55)59-5)41(53)51-22-12-18-35(51)39-45-25-32(47-39)17-11-10-16-30-20-21-31(24-33(30)29-14-8-7-9-15-29)34-26-46-40(48-34)36-19-13-23-52(36)42(54)38(28(2)58-4)50-44(56)60-6/h7-9,14-15,20-21,24-28,35-38H,12-13,18-19,22-23H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56).

What are the key properties of methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 818.93 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 171150098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).