methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H42FN7O4 — CID 130410391

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130410391) has the molecular formula C36H42FN7O4 and a molecular weight of 655.78 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130410391
• Molecular Formula: C36H42FN7O4
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.33
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2F)[nH]1
• InChI: InChI=1S/C36H42FN7O4/c1-5-31(45)43-16-6-8-29(43)33-39-20-28(41-33)25-15-14-24(18-26(25)37)22-10-12-23(13-11-22)27-19-38-34(40-27)30-9-7-17-44(30)35(46)32(21(2)3)42-36(47)48-4/h10-15,18-21,29-30,32H,5-9,16-17H2,1-4H3,(H,38,40)(H,39,41)(H,42,47)/t29-,30-,32-/m0/s1
• InChIKey: AGXQVWKLNPQGKZ-GCRSFRQPSA-N
• XLogP: 6.39
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130410391) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2F)[nH]1.

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

The InChIKey is AGXQVWKLNPQGKZ-GCRSFRQPSA-N. The full InChI is InChI=1S/C36H42FN7O4/c1-5-31(45)43-16-6-8-29(43)33-39-20-28(41-33)25-15-14-24(18-26(25)37)22-10-12-23(13-11-22)27-19-38-34(40-27)30-9-7-17-44(30)35(46)32(21(2)3)42-36(47)48-4/h10-15,18-21,29-30,32H,5-9,16-17H2,1-4H3,(H,38,40)(H,39,41)(H,42,47)/t29-,30-,32-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 655.78 g/mol, XLogP of 6.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130410391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).