(2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide

C31H37IN2O4 — CID 52916896

About (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide

(2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 52916896) has the molecular formula C31H37IN2O4 and a molecular weight of 628.55 g/mol. Its IUPAC name is (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide
• PubChem CID: 52916896
• Molecular Formula: C31H37IN2O4
• Molecular Weight: 628.55 g/mol
• Exact Mass: 628.18
• IUPAC Name: (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide
• SMILES: Cc1cc(C)c(NC(=O)[C@@H](C)Oc2cc(C)cc(O[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)c2I)c(C)c1
• InChI: InChI=1S/C31H37IN2O4/c1-16-10-19(4)28(20(5)11-16)33-30(35)23(8)37-25-14-18(3)15-26(27(25)32)38-24(9)31(36)34-29-21(6)12-17(2)13-22(29)7/h10-15,23-24H,1-9H3,(H,33,35)(H,34,36)/t23-,24-/m1/s1
• InChIKey: ZETXLRHYTHSBKH-DNQXCXABSA-N
• XLogP: 7.26
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.55
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide?

The IUPAC name of (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide (CID 52916896) is (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide.

What is the SMILES notation for (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide?

The canonical SMILES for (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)[C@@H](C)Oc2cc(C)cc(O[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)c2I)c(C)c1.

What is the InChIKey of (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide?

The InChIKey is ZETXLRHYTHSBKH-DNQXCXABSA-N. The full InChI is InChI=1S/C31H37IN2O4/c1-16-10-19(4)28(20(5)11-16)33-30(35)23(8)37-25-14-18(3)15-26(27(25)32)38-24(9)31(36)34-29-21(6)12-17(2)13-22(29)7/h10-15,23-24H,1-9H3,(H,33,35)(H,34,36)/t23-,24-/m1/s1.

What are the key properties of (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide?

(2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 628.55 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 52916896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).