1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C34H36N6O — CID 59386211

About 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 59386211) has the molecular formula C34H36N6O and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 59386211
• Molecular Formula: C34H36N6O
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30
• IUPAC Name: 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
• SMILES: CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCc5ccccc5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C34H36N6O/c1-23(35-2)33-36-21-29(38-33)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-37-34(39-30)31-9-6-20-40(31)32(41)19-10-24-7-4-3-5-8-24/h3-5,7-8,11-18,21-23,31,35H,6,9-10,19-20H2,1-2H3,(H,36,38)(H,37,39)/t23-,31-/m0/s1
• InChIKey: VRXPEVHJIMWNPP-FWUCURJTSA-N
• XLogP: 6.71
• TPSA: 89.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 59386211) is 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?

The canonical SMILES for 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one is CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCc5ccccc5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?

The InChIKey is VRXPEVHJIMWNPP-FWUCURJTSA-N. The full InChI is InChI=1S/C34H36N6O/c1-23(35-2)33-36-21-29(38-33)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-37-34(39-30)31-9-6-20-40(31)32(41)19-10-24-7-4-3-5-8-24/h3-5,7-8,11-18,21-23,31,35H,6,9-10,19-20H2,1-2H3,(H,36,38)(H,37,39)/t23-,31-/m0/s1.

What are the key properties of 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?

1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 544.70 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 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)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 59386211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).