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

C42H52N8O6 — CID 77400644

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

methyl N-[1-[2-[5-[4-[2-[2-[1-[3-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate (PubChem CID 77400644) has the molecular formula C42H52N8O6 and a molecular weight of 764.93 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[2-[2-[1-[3-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[2-[2-[1-[3-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate
• PubChem CID: 77400644
• Molecular Formula: C42H52N8O6
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.40
• IUPAC Name: methyl N-[1-[2-[5-[4-[2-[2-[1-[3-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate
• SMILES: COC(=O)NC(CC(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)CC(NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H52N8O6/c1-25(2)31(47-41(53)55-5)22-37(51)49-19-7-9-35(49)39-43-24-34(46-39)29-16-13-27(14-17-29)11-12-28-15-18-30-33(21-28)45-40(44-30)36-10-8-20-50(36)38(52)23-32(26(3)4)48-42(54)56-6/h13-18,21,24-26,31-32,35-36H,7-10,19-20,22-23H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)
• InChIKey: BKNKNXCXBACFRJ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	6.22
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-[1-[2-[5-[4-[2-[2-[1-[3-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[2-[2-[1-[3-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate (CID 77400644) is methyl N-[1-[2-[5-[4-[2-[2-[1-[3-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate.

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

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

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

The InChIKey is BKNKNXCXBACFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N8O6/c1-25(2)31(47-41(53)55-5)22-37(51)49-19-7-9-35(49)39-43-24-34(46-39)29-16-13-27(14-17-29)11-12-28-15-18-30-33(21-28)45-40(44-30)36-10-8-20-50(36)38(52)23-32(26(3)4)48-42(54)56-6/h13-18,21,24-26,31-32,35-36H,7-10,19-20,22-23H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54).

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

methyl N-[1-[2-[5-[4-[2-[2-[1-[3-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate has a molecular weight of 764.93 g/mol, XLogP of 6.22, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[2-[2-[1-[3-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate is sourced from PubChem (CID 77400644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).