(2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C50H58IN7O4 — CID 159885736

About (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

(2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 159885736) has the molecular formula C50H58IN7O4 and a molecular weight of 947.96 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• PubChem CID: 159885736
• Molecular Formula: C50H58IN7O4
• Molecular Weight: 947.96 g/mol
• Exact Mass: 947.36
• IUPAC Name: (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• SMILES: CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(I)c(Oc3ccccc3)c2)[nH]1.CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N)c(Oc3ccccc3)c2)[nH]1
• InChI: InChI=1S/C25H28IN3O2.C25H30N4O2/c2*1-16(2)17(3)25(30)29-13-7-10-22(29)24-27-15-21(28-24)18-11-12-20(26)23(14-18)31-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-17,22H,7,10,13H2,1-3H3,(H,27,28);4-6,8-9,11-12,14-17,22H,7,10,13,26H2,1-3H3,(H,27,28)/t2*17-,22-/m00/s1
• InChIKey: NUCMYROUJIIVFI-GFQZDFIRSA-N
• XLogP: 11.84
• TPSA: 142.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.96
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The IUPAC name of (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 159885736) is (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

What is the SMILES notation for (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The canonical SMILES for (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(I)c(Oc3ccccc3)c2)[nH]1.CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N)c(Oc3ccccc3)c2)[nH]1.

What is the InChIKey of (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The InChIKey is NUCMYROUJIIVFI-GFQZDFIRSA-N. The full InChI is InChI=1S/C25H28IN3O2.C25H30N4O2/c2*1-16(2)17(3)25(30)29-13-7-10-22(29)24-27-15-21(28-24)18-11-12-20(26)23(14-18)31-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-17,22H,7,10,13H2,1-3H3,(H,27,28);4-6,8-9,11-12,14-17,22H,7,10,13,26H2,1-3H3,(H,27,28)/t2*17-,22-/m00/s1.

What are the key properties of (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

(2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 947.96 g/mol, XLogP of 11.84, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[5-(4-amino-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2S)-1-[(2S)-2-[5-(4-iodo-3-phenoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 159885736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).