(2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C52H58N8O2 — CID 90970562

About (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 90970562) has the molecular formula C52H58N8O2 and a molecular weight of 827.09 g/mol. Its IUPAC name is (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 90970562
• Molecular Formula: C52H58N8O2
• Molecular Weight: 827.09 g/mol
• Exact Mass: 826.47
• IUPAC Name: (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CCN(C1CC1)[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)C5CC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C52H58N8O2/c1-3-57(41-27-28-41)47(39-13-7-5-8-14-39)51(61)59-31-11-17-45(59)49-53-33-43(55-49)37-23-19-35(20-24-37)36-21-25-38(26-22-36)44-34-54-50(56-44)46-18-12-32-60(46)52(62)48(40-15-9-6-10-16-40)58(4-2)42-29-30-42/h5-10,13-16,19-26,33-34,41-42,45-48H,3-4,11-12,17-18,27-32H2,1-2H3,(H,53,55)(H,54,56)/t45?,46?,47-,48-/m1/s1
• InChIKey: OBBWWQQRKJOKKR-OJFHFFLRSA-N
• XLogP: 9.91
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.09
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 90970562) is (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CCN(C1CC1)[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)C5CC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is OBBWWQQRKJOKKR-OJFHFFLRSA-N. The full InChI is InChI=1S/C52H58N8O2/c1-3-57(41-27-28-41)47(39-13-7-5-8-14-39)51(61)59-31-11-17-45(59)49-53-33-43(55-49)37-23-19-35(20-24-37)36-21-25-38(26-22-36)44-34-54-50(56-44)46-18-12-32-60(46)52(62)48(40-15-9-6-10-16-40)58(4-2)42-29-30-42/h5-10,13-16,19-26,33-34,41-42,45-48H,3-4,11-12,17-18,27-32H2,1-2H3,(H,53,55)(H,54,56)/t45?,46?,47-,48-/m1/s1.

What are the key properties of (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 827.09 g/mol, XLogP of 9.91, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 90970562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).