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

C30H34Cl2N2O3 — CID 100704187

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

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100704187) has the molecular formula C30H34Cl2N2O3 and a molecular weight of 541.52 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100704187
• Molecular Formula: C30H34Cl2N2O3
• Molecular Weight: 541.52 g/mol
• Exact Mass: 540.19
• IUPAC Name: (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1
• InChI: InChI=1S/C30H34Cl2N2O3/c1-3-5-18-33-30(36)28(19-23-10-7-6-8-11-23)34(20-25-26(31)12-9-13-27(25)32)29(35)21-37-24-16-14-22(4-2)15-17-24/h6-17,28H,3-5,18-21H2,1-2H3,(H,33,36)/t28-/m1/s1
• InChIKey: PQFORVUSNLEITP-MUUNZHRXSA-N
• XLogP: 6.49
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 100704187) is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide.

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

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

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

The InChIKey is PQFORVUSNLEITP-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34Cl2N2O3/c1-3-5-18-33-30(36)28(19-23-10-7-6-8-11-23)34(20-25-26(31)12-9-13-27(25)32)29(35)21-37-24-16-14-22(4-2)15-17-24/h6-17,28H,3-5,18-21H2,1-2H3,(H,33,36)/t28-/m1/s1.

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

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 541.52 g/mol, XLogP of 6.49, 13 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-ethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100704187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).