methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride

C36H46Cl2N8O6 — CID 171150087

About methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride

methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride (PubChem CID 171150087) has the molecular formula C36H46Cl2N8O6 and a molecular weight of 757.72 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
• PubChem CID: 171150087
• Molecular Formula: C36H46Cl2N8O6
• Molecular Weight: 757.72 g/mol
• Exact Mass: 756.29
• IUPAC Name: methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(C#CC#Cc2ccc3nc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)[nH]1)C(C)C.Cl.Cl
• InChI: InChI=1S/C36H44N8O6.2ClH/c1-21(2)29(41-35(47)49-5)33(45)43-17-9-13-27(43)31-37-20-24(38-31)12-8-7-11-23-15-16-25-26(19-23)40-32(39-25)28-14-10-18-44(28)34(46)30(22(3)4)42-36(48)50-6;;/h15-16,19-22,27-30H,9-10,13-14,17-18H2,1-6H3,(H,37,38)(H,39,40)(H,41,47)(H,42,48);2*1H
• InChIKey: ODZIQKDSBHEWOK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.72
LogP ≤ 5	4.62
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-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride?

The IUPAC name of methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride (CID 171150087) is methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride.

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

The canonical SMILES for methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride is COC(=O)NC(C(=O)N1CCCC1c1ncc(C#CC#Cc2ccc3nc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)[nH]1)C(C)C.Cl.Cl.

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

The InChIKey is ODZIQKDSBHEWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O6.2ClH/c1-21(2)29(41-35(47)49-5)33(45)43-17-9-13-27(43)31-37-20-24(38-31)12-8-7-11-23-15-16-25-26(19-23)40-32(39-25)28-14-10-18-44(28)34(46)30(22(3)4)42-36(48)50-6;;/h15-16,19-22,27-30H,9-10,13-14,17-18H2,1-6H3,(H,37,38)(H,39,40)(H,41,47)(H,42,48);2*1H.

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

methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride has a molecular weight of 757.72 g/mol, XLogP of 4.62, 8 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-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride is sourced from PubChem (CID 171150087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).