2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide

C28H28ClIN4O3 — CID 67001913

About 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide

2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide (PubChem CID 67001913) has the molecular formula C28H28ClIN4O3 and a molecular weight of 630.91 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide
• PubChem CID: 67001913
• Molecular Formula: C28H28ClIN4O3
• Molecular Weight: 630.91 g/mol
• Exact Mass: 630.09
• IUPAC Name: 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide
• SMILES: C[C@@H](c1ccccc1)[C@H](NC(=O)C(N)c1ccc(OCCO)cc1)c1nc(-c2ccc(I)cc2)c(Cl)[nH]1
• InChI: InChI=1S/C28H28ClIN4O3/c1-17(18-5-3-2-4-6-18)24(27-32-25(26(29)34-27)20-7-11-21(30)12-8-20)33-28(36)23(31)19-9-13-22(14-10-19)37-16-15-35/h2-14,17,23-24,35H,15-16,31H2,1H3,(H,32,34)(H,33,36)/t17-,23?,24-/m0/s1
• InChIKey: RIICQFLKKUEFBN-LZCUNHEZSA-N
• XLogP: 5.37
• TPSA: 113.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.91
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide?

The IUPAC name of 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide (CID 67001913) is 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide.

What is the SMILES notation for 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide?

The canonical SMILES for 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide is C[C@@H](c1ccccc1)[C@H](NC(=O)C(N)c1ccc(OCCO)cc1)c1nc(-c2ccc(I)cc2)c(Cl)[nH]1.

What is the InChIKey of 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide?

The InChIKey is RIICQFLKKUEFBN-LZCUNHEZSA-N. The full InChI is InChI=1S/C28H28ClIN4O3/c1-17(18-5-3-2-4-6-18)24(27-32-25(26(29)34-27)20-7-11-21(30)12-8-20)33-28(36)23(31)19-9-13-22(14-10-19)37-16-15-35/h2-14,17,23-24,35H,15-16,31H2,1H3,(H,32,34)(H,33,36)/t17-,23?,24-/m0/s1.

What are the key properties of 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide?

2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide has a molecular weight of 630.91 g/mol, XLogP of 5.37, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-1-[5-chloro-4-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-(2-hydroxyethoxy)phenyl]acetamide is sourced from PubChem (CID 67001913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).