methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

C44H56N8O6 — CID 77400621

About methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 77400621) has the molecular formula C44H56N8O6 and a molecular weight of 792.98 g/mol. Its IUPAC name is methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 77400621
• Molecular Formula: C44H56N8O6
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.43
• IUPAC Name: methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• SMILES: CCC(CC)C(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(NC(=O)OC)C(CC)CC)[nH]c4c3)cc2)[nH]1
• InChI: InChI=1S/C44H56N8O6/c1-7-29(8-2)37(49-43(55)57-5)41(53)51-23-11-13-35(51)39-45-26-34(48-39)31-20-17-27(18-21-31)15-16-28-19-22-32-33(25-28)47-40(46-32)36-14-12-24-52(36)42(54)38(30(9-3)10-4)50-44(56)58-6/h17-22,25-26,29-30,35-38H,7-14,23-24H2,1-6H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)
• InChIKey: JGOZIJYVHCJOJH-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 77400621) is methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is CCC(CC)C(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(NC(=O)OC)C(CC)CC)[nH]c4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The InChIKey is JGOZIJYVHCJOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N8O6/c1-7-29(8-2)37(49-43(55)57-5)41(53)51-23-11-13-35(51)39-45-26-34(48-39)31-20-17-27(18-21-31)15-16-28-19-22-32-33(25-28)47-40(46-32)36-14-12-24-52(36)42(54)38(30(9-3)10-4)50-44(56)58-6/h17-22,25-26,29-30,35-38H,7-14,23-24H2,1-6H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56).

What are the key properties of methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 792.98 g/mol, XLogP of 7.00, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-ethyl-1-[2-[5-[4-[2-[2-[1-[3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 77400621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).