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

C39H50Cl2N8O6 — CID 126646833

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

methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride (PubChem CID 126646833) has the molecular formula C39H50Cl2N8O6 and a molecular weight of 797.78 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-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-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
• PubChem CID: 126646833
• Molecular Formula: C39H50Cl2N8O6
• Molecular Weight: 797.78 g/mol
• Exact Mass: 796.32
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c(C)c2)[nH]1)C(C)C.Cl.Cl
• InChI: InChI=1S/C39H48N8O6.2ClH/c1-23(2)32(44-38(50)52-6)36(48)46-18-10-14-30(46)34-40-21-28(42-34)13-9-8-12-26-16-17-27(20-25(26)5)29-22-41-35(43-29)31-15-11-19-47(31)37(49)33(24(3)4)45-39(51)53-7;;/h16-17,20-24,30-33H,10-11,14-15,18-19H2,1-7H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51);2*1H/t30?,31?,32-,33?;;/m0../s1
• InChIKey: GSUIRMLOLYVDTI-XOILRMEWSA-N
• XLogP: 5.44
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.78
LogP ≤ 5	5.44
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-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-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-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride (CID 126646833) is methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-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-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-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-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c(C)c2)[nH]1)C(C)C.Cl.Cl.

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

The InChIKey is GSUIRMLOLYVDTI-XOILRMEWSA-N. The full InChI is InChI=1S/C39H48N8O6.2ClH/c1-23(2)32(44-38(50)52-6)36(48)46-18-10-14-30(46)34-40-21-28(42-34)13-9-8-12-26-16-17-27(20-25(26)5)29-22-41-35(43-29)31-15-11-19-47(31)37(49)33(24(3)4)45-39(51)53-7;;/h16-17,20-24,30-33H,10-11,14-15,18-19H2,1-7H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51);2*1H/t30?,31?,32-,33?;;/m0../s1.

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

methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride has a molecular weight of 797.78 g/mol, XLogP of 5.44, 9 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-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride is sourced from PubChem (CID 126646833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).