methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride

C36H42Cl4N8O3 — CID 140776220

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride (PubChem CID 140776220) has the molecular formula C36H42Cl4N8O3 and a molecular weight of 776.60 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride
• PubChem CID: 140776220
• Molecular Formula: C36H42Cl4N8O3
• Molecular Weight: 776.60 g/mol
• Exact Mass: 774.21
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4)[nH]3)c(-c3cccnc3)c2)[nH]1)C(C)C.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C36H38N8O3.4ClH/c1-23(2)32(43-36(46)47-3)35(45)44-18-8-13-31(44)34-40-22-30(42-34)25-15-14-24(28(19-25)26-10-6-16-37-20-26)9-4-5-11-27-21-39-33(41-27)29-12-7-17-38-29;;;;/h6,10,14-16,19-23,29,31-32,38H,7-8,12-13,17-18H2,1-3H3,(H,39,41)(H,40,42)(H,43,46);4*1H/t29-,31-,32-;;;;/m0..../s1
• InChIKey: PDMBGLKSRAWNBG-YRFFQPPJSA-N
• XLogP: 6.42
• TPSA: 140.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.60
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride (CID 140776220) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4)[nH]3)c(-c3cccnc3)c2)[nH]1)C(C)C.Cl.Cl.Cl.Cl.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride?

The InChIKey is PDMBGLKSRAWNBG-YRFFQPPJSA-N. The full InChI is InChI=1S/C36H38N8O3.4ClH/c1-23(2)32(43-36(46)47-3)35(45)44-18-8-13-31(44)34-40-22-30(42-34)25-15-14-24(28(19-25)26-10-6-16-37-20-26)9-4-5-11-27-21-39-33(41-27)29-12-7-17-38-29;;;;/h6,10,14-16,19-23,29,31-32,38H,7-8,12-13,17-18H2,1-3H3,(H,39,41)(H,40,42)(H,43,46);4*1H/t29-,31-,32-;;;;/m0..../s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride has a molecular weight of 776.60 g/mol, XLogP of 6.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride is sourced from PubChem (CID 140776220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).