(2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone

C39H48N8O3 — CID 174578890

About (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone

(2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone (PubChem CID 174578890) has the molecular formula C39H48N8O3 and a molecular weight of 676.87 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone
• PubChem CID: 174578890
• Molecular Formula: C39H48N8O3
• Molecular Weight: 676.87 g/mol
• Exact Mass: 676.38
• IUPAC Name: (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone
• SMILES: O=C(C(c1ccccc1)N1CCC(O)CC1)N1CCC[C@H]1c1ncc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)[nH]2)[nH]1
• InChI: InChI=1S/C39H48N8O3/c48-29-17-23-45(24-18-29)35(28-13-5-2-6-14-28)39(50)47-22-10-16-33(47)37-41-26-31(43-37)30-25-40-36(42-30)32-15-9-21-46(32)38(49)34(44-19-7-8-20-44)27-11-3-1-4-12-27/h1-6,11-14,25-26,29,32-35,48H,7-10,15-24H2,(H,40,42)(H,41,43)/t32-,33-,34+,35?/m0/s1
• InChIKey: XFDOCRCMTPVVQD-XUXZVKKGSA-N
• XLogP: 5.16
• TPSA: 124.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.87
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone?

The IUPAC name of (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone (CID 174578890) is (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone.

What is the SMILES notation for (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone?

The canonical SMILES for (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone is O=C(C(c1ccccc1)N1CCC(O)CC1)N1CCC[C@H]1c1ncc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)[nH]2)[nH]1.

What is the InChIKey of (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone?

The InChIKey is XFDOCRCMTPVVQD-XUXZVKKGSA-N. The full InChI is InChI=1S/C39H48N8O3/c48-29-17-23-45(24-18-29)35(28-13-5-2-6-14-28)39(50)47-22-10-16-33(47)37-41-26-31(43-37)30-25-40-36(42-30)32-15-9-21-46(32)38(49)34(44-19-7-8-20-44)27-11-3-1-4-12-27/h1-6,11-14,25-26,29,32-35,48H,7-10,15-24H2,(H,40,42)(H,41,43)/t32-,33-,34+,35?/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone?

(2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone has a molecular weight of 676.87 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 174578890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).