2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C46H51N9O2 — CID 173478160

About 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 173478160) has the molecular formula C46H51N9O2 and a molecular weight of 761.98 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 173478160
• Molecular Formula: C46H51N9O2
• Molecular Weight: 761.98 g/mol
• Exact Mass: 761.42
• IUPAC Name: 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)C(c3ccccc3)N(C)C)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)[nH]2)cn1
• InChI: InChI=1S/C46H51N9O2/c1-30-26-33(37-28-48-43(50-37)39-18-12-24-54(39)45(56)41(52(2)3)31-14-8-6-9-15-31)20-22-35(30)36-23-21-34(27-47-36)38-29-49-44(51-38)40-19-13-25-55(40)46(57)42(53(4)5)32-16-10-7-11-17-32/h6-11,14-17,20-23,26-29,39-42H,12-13,18-19,24-25H2,1-5H3,(H,48,50)(H,49,51)/t39-,40-,41?,42+/m0/s1
• InChIKey: XDKAKHMKKNEGRZ-HJMCFLMUSA-N
• XLogP: 7.77
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.98
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 173478160) is 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)C(c3ccccc3)N(C)C)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)[nH]2)cn1.

What is the InChIKey of 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is XDKAKHMKKNEGRZ-HJMCFLMUSA-N. The full InChI is InChI=1S/C46H51N9O2/c1-30-26-33(37-28-48-43(50-37)39-18-12-24-54(39)45(56)41(52(2)3)31-14-8-6-9-15-31)20-22-35(30)36-23-21-34(27-47-36)38-29-49-44(51-38)40-19-13-25-55(40)46(57)42(53(4)5)32-16-10-7-11-17-32/h6-11,14-17,20-23,26-29,39-42H,12-13,18-19,24-25H2,1-5H3,(H,48,50)(H,49,51)/t39-,40-,41?,42+/m0/s1.

What are the key properties of 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 761.98 g/mol, XLogP of 7.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 173478160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).