1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C34H38N6O2 — CID 51040078

About 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 51040078) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 51040078
• Molecular Formula: C34H38N6O2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.31
• IUPAC Name: 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5[C@H]6CC[C@@H](C6)N5C(=O)CC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C34H38N6O2/c1-3-30(41)39-17-5-6-29(39)33-35-19-27(37-33)23-11-7-21(8-12-23)22-9-13-24(14-10-22)28-20-36-34(38-28)32-25-15-16-26(18-25)40(32)31(42)4-2/h7-14,19-20,25-26,29,32H,3-6,15-18H2,1-2H3,(H,35,37)(H,36,38)/t25-,26-,29-,32+/m0/s1
• InChIKey: JRKWYVCDJYCORD-ZUADDXSNSA-N
• XLogP: 6.67
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 51040078) is 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5[C@H]6CC[C@@H](C6)N5C(=O)CC)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is JRKWYVCDJYCORD-ZUADDXSNSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-3-30(41)39-17-5-6-29(39)33-35-19-27(37-33)23-11-7-21(8-12-23)22-9-13-24(14-10-22)28-20-36-34(38-28)32-25-15-16-26(18-25)40(32)31(42)4-2/h7-14,19-20,25-26,29,32H,3-6,15-18H2,1-2H3,(H,35,37)(H,36,38)/t25-,26-,29-,32+/m0/s1.

What are the key properties of 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 562.72 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 51040078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).