(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide

C28H29Cl2IN2O3 — CID 100705144

About (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100705144) has the molecular formula C28H29Cl2IN2O3 and a molecular weight of 639.36 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100705144
• Molecular Formula: C28H29Cl2IN2O3
• Molecular Weight: 639.36 g/mol
• Exact Mass: 638.06
• IUPAC Name: (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(I)cc1
• InChI: InChI=1S/C28H29Cl2IN2O3/c1-2-3-16-32-28(35)26(17-20-8-5-4-6-9-20)33(18-23-24(29)10-7-11-25(23)30)27(34)19-36-22-14-12-21(31)13-15-22/h4-15,26H,2-3,16-19H2,1H3,(H,32,35)/t26-/m1/s1
• InChIKey: ZTAPDGRUQIETIR-AREMUKBSSA-N
• XLogP: 6.53
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.36
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide (CID 100705144) is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(I)cc1.

What is the InChIKey of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?

The InChIKey is ZTAPDGRUQIETIR-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29Cl2IN2O3/c1-2-3-16-32-28(35)26(17-20-8-5-4-6-9-20)33(18-23-24(29)10-7-11-25(23)30)27(34)19-36-22-14-12-21(31)13-15-22/h4-15,26H,2-3,16-19H2,1H3,(H,32,35)/t26-/m1/s1.

What are the key properties of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 639.36 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100705144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).