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

C41H46Cl2N8O6 — CID 140735568

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

methyl N-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-[(1R)-2-oxo-1-phenylethyl]carbamate;dihydrochloride (PubChem CID 140735568) has the molecular formula C41H46Cl2N8O6 and a molecular weight of 817.78 g/mol. Its IUPAC name is methyl N-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-[(1R)-2-oxo-1-phenylethyl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: methyl N-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-[(1R)-2-oxo-1-phenylethyl]carbamate;dihydrochloride
• PubChem CID: 140735568
• Molecular Formula: C41H46Cl2N8O6
• Molecular Weight: 817.78 g/mol
• Exact Mass: 816.29
• IUPAC Name: methyl N-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-[(1R)-2-oxo-1-phenylethyl]carbamate;dihydrochloride
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4N(C(=O)OC)[C@@H](C=O)c4ccccc4)[nH]3)cc2)[nH]1)C(C)C.Cl.Cl
• InChI: InChI=1S/C41H44N8O6.2ClH/c1-27(2)36(46-40(52)54-3)39(51)47-22-10-16-33(47)37-42-24-31(44-37)15-9-8-12-28-18-20-29(21-19-28)32-25-43-38(45-32)34-17-11-23-48(34)49(41(53)55-4)35(26-50)30-13-6-5-7-14-30;;/h5-7,13-14,18-21,24-27,33-36H,10-11,16-17,22-23H2,1-4H3,(H,42,44)(H,43,45)(H,46,52);2*1H/t33-,34-,35-,36-;;/m0../s1
• InChIKey: OPDCFIZSWMIYIL-SPRBZRACSA-N
• XLogP: 6.15
• TPSA: 165.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.78
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-[(1R)-2-oxo-1-phenylethyl]carbamate;dihydrochloride (CID 140735568) is methyl N-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-[(1R)-2-oxo-1-phenylethyl]carbamate;dihydrochloride.

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

The canonical SMILES for methyl N-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-[(1R)-2-oxo-1-phenylethyl]carbamate;dihydrochloride is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4N(C(=O)OC)[C@@H](C=O)c4ccccc4)[nH]3)cc2)[nH]1)C(C)C.Cl.Cl.

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

The InChIKey is OPDCFIZSWMIYIL-SPRBZRACSA-N. The full InChI is InChI=1S/C41H44N8O6.2ClH/c1-27(2)36(46-40(52)54-3)39(51)47-22-10-16-33(47)37-42-24-31(44-37)15-9-8-12-28-18-20-29(21-19-28)32-25-43-38(45-32)34-17-11-23-48(34)49(41(53)55-4)35(26-50)30-13-6-5-7-14-30;;/h5-7,13-14,18-21,24-27,33-36H,10-11,16-17,22-23H2,1-4H3,(H,42,44)(H,43,45)(H,46,52);2*1H/t33-,34-,35-,36-;;/m0../s1.

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

methyl N-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-[(1R)-2-oxo-1-phenylethyl]carbamate;dihydrochloride has a molecular weight of 817.78 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-[(1R)-2-oxo-1-phenylethyl]carbamate;dihydrochloride is sourced from PubChem (CID 140735568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).