2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid

C31H43ClN4O5S — CID 54534795

About 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid

2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid (PubChem CID 54534795) has the molecular formula C31H43ClN4O5S and a molecular weight of 619.23 g/mol. Its IUPAC name is 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid
• PubChem CID: 54534795
• Molecular Formula: C31H43ClN4O5S
• Molecular Weight: 619.23 g/mol
• Exact Mass: 618.26
• IUPAC Name: 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid
• SMILES: CC(C)OCCN(C(=O)C(S)C(C)(C)C(N)C(=O)O)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C31H43ClN4O5S/c1-21(2)41-20-19-36(29(38)27(42)31(3,4)26(33)30(39)40)25-11-7-23(8-12-25)28(37)35-17-15-34(16-18-35)14-13-22-5-9-24(32)10-6-22/h5-12,21,26-27,42H,13-20,33H2,1-4H3,(H,39,40)
• InChIKey: YZAIXYUZOYRZFM-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 116.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.23
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid?

The IUPAC name of 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid (CID 54534795) is 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid.

What is the SMILES notation for 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid?

The canonical SMILES for 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid is CC(C)OCCN(C(=O)C(S)C(C)(C)C(N)C(=O)O)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid?

The InChIKey is YZAIXYUZOYRZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN4O5S/c1-21(2)41-20-19-36(29(38)27(42)31(3,4)26(33)30(39)40)25-11-7-23(8-12-25)28(37)35-17-15-34(16-18-35)14-13-22-5-9-24(32)10-6-22/h5-12,21,26-27,42H,13-20,33H2,1-4H3,(H,39,40).

What are the key properties of 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid?

2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid has a molecular weight of 619.23 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid is sourced from PubChem (CID 54534795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).