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

C42H50Cl2N8O6S — CID 57384315

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

methyl N-[(2R)-1-[(2S)-2-[5-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]buta-1,3-diynyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride (PubChem CID 57384315) has the molecular formula C42H50Cl2N8O6S and a molecular weight of 865.88 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[5-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]buta-1,3-diynyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2S)-2-[5-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]buta-1,3-diynyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
• PubChem CID: 57384315
• Molecular Formula: C42H50Cl2N8O6S
• Molecular Weight: 865.88 g/mol
• Exact Mass: 864.30
• IUPAC Name: methyl N-[(2R)-1-[(2S)-2-[5-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]buta-1,3-diynyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cnc(-c2ccc(C#CC#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)s3)cc2)[nH]1)C(C)C.Cl.Cl
• InChI: InChI=1S/C42H48N8O6S.2ClH/c1-25(2)35(47-41(53)55-5)39(51)49-21-9-13-32(49)30-23-43-37(45-30)28-17-15-27(16-18-28)11-7-8-12-29-19-20-34(57-29)31-24-44-38(46-31)33-14-10-22-50(33)40(52)36(26(3)4)48-42(54)56-6;;/h15-20,23-26,32-33,35-36H,9-10,13-14,21-22H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54);2*1H/t32-,33-,35+,36+;;/m0../s1
• InChIKey: UCUXUGDMGWVAHZ-VLMYQJOTSA-N
• XLogP: 6.86
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.88
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]buta-1,3-diynyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride (CID 57384315) is methyl N-[(2R)-1-[(2S)-2-[5-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]buta-1,3-diynyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride.

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

The canonical SMILES for methyl N-[(2R)-1-[(2S)-2-[5-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]buta-1,3-diynyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cnc(-c2ccc(C#CC#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)s3)cc2)[nH]1)C(C)C.Cl.Cl.

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

The InChIKey is UCUXUGDMGWVAHZ-VLMYQJOTSA-N. The full InChI is InChI=1S/C42H48N8O6S.2ClH/c1-25(2)35(47-41(53)55-5)39(51)49-21-9-13-32(49)30-23-43-37(45-30)28-17-15-27(16-18-28)11-7-8-12-29-19-20-34(57-29)31-24-44-38(46-31)33-14-10-22-50(33)40(52)36(26(3)4)48-42(54)56-6;;/h15-20,23-26,32-33,35-36H,9-10,13-14,21-22H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54);2*1H/t32-,33-,35+,36+;;/m0../s1.

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

methyl N-[(2R)-1-[(2S)-2-[5-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]buta-1,3-diynyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride has a molecular weight of 865.88 g/mol, XLogP of 6.86, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2S)-2-[5-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]buta-1,3-diynyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride is sourced from PubChem (CID 57384315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).