(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C37H36FN7O5 — CID 68604396

About (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 68604396) has the molecular formula C37H36FN7O5 and a molecular weight of 677.74 g/mol. Its IUPAC name is (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 68604396
• Molecular Formula: C37H36FN7O5
• Molecular Weight: 677.74 g/mol
• Exact Mass: 677.28
• IUPAC Name: (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)O)[nH]4)c(F)c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C37H36FN7O5/c1-50-36(47)43-32(24-7-3-2-4-8-24)35(46)44-17-5-9-30(44)33-39-20-28(41-33)23-13-11-22(12-14-23)25-15-16-26(27(38)19-25)29-21-40-34(42-29)31-10-6-18-45(31)37(48)49/h2-4,7-8,11-16,19-21,30-32H,5-6,9-10,17-18H2,1H3,(H,39,41)(H,40,42)(H,43,47)(H,48,49)/t30-,31-,32+/m0/s1
• InChIKey: PUFMQYKCEIHQRN-OWHBQTKESA-N
• XLogP: 6.85
• TPSA: 156.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.74
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 68604396) is (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)O)[nH]4)c(F)c3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is PUFMQYKCEIHQRN-OWHBQTKESA-N. The full InChI is InChI=1S/C37H36FN7O5/c1-50-36(47)43-32(24-7-3-2-4-8-24)35(46)44-17-5-9-30(44)33-39-20-28(41-33)23-13-11-22(12-14-23)25-15-16-26(27(38)19-25)29-21-40-34(42-29)31-10-6-18-45(31)37(48)49/h2-4,7-8,11-16,19-21,30-32H,5-6,9-10,17-18H2,1H3,(H,39,41)(H,40,42)(H,43,47)(H,48,49)/t30-,31-,32+/m0/s1.

What are the key properties of (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 677.74 g/mol, XLogP of 6.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68604396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).