methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H38FN7O3 — CID 126671134

About methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126671134) has the molecular formula C37H38FN7O3 and a molecular weight of 647.76 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126671134
• Molecular Formula: C37H38FN7O3
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.30
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4)[nH]3)c(-c3ccccc3F)c2)[nH]1)C(C)C
• InChI: InChI=1S/C37H38FN7O3/c1-23(2)33(44-37(47)48-3)36(46)45-19-9-15-32(45)35-41-22-31(43-35)25-17-16-24(28(20-25)27-12-6-7-13-29(27)38)10-4-5-11-26-21-40-34(42-26)30-14-8-18-39-30/h6-7,12-13,16-17,20-23,30,32-33,39H,8-9,14-15,18-19H2,1-3H3,(H,40,42)(H,41,43)(H,44,47)/t30-,32-,33-/m0/s1
• InChIKey: FVJKXLGLJJVLJJ-RGRQWMLTSA-N
• XLogP: 5.48
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126671134) is methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4)[nH]3)c(-c3ccccc3F)c2)[nH]1)C(C)C.

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

The InChIKey is FVJKXLGLJJVLJJ-RGRQWMLTSA-N. The full InChI is InChI=1S/C37H38FN7O3/c1-23(2)33(44-37(47)48-3)36(46)45-19-9-15-32(45)35-41-22-31(43-35)25-17-16-24(28(20-25)27-12-6-7-13-29(27)38)10-4-5-11-26-21-40-34(42-26)30-14-8-18-39-30/h6-7,12-13,16-17,20-23,30,32-33,39H,8-9,14-15,18-19H2,1-3H3,(H,40,42)(H,41,43)(H,44,47)/t30-,32-,33-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 647.76 g/mol, XLogP of 5.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126671134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).