3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid

C33H47Cl2N3O7 — CID 158337191

About 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid

3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid (PubChem CID 158337191) has the molecular formula C33H47Cl2N3O7 and a molecular weight of 668.66 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid
• PubChem CID: 158337191
• Molecular Formula: C33H47Cl2N3O7
• Molecular Weight: 668.66 g/mol
• Exact Mass: 667.28
• IUPAC Name: 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid
• SMILES: Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCC(C)(C)C)c(Cl)c2)c1
• InChI: InChI=1S/C33H47Cl2N3O7/c1-23-8-11-37-29(17-23)36-10-6-5-7-30(40)38-22-26(39)18-24(21-31(41)42)25-19-27(34)32(28(35)20-25)45-16-15-44-14-13-43-12-9-33(2,3)4/h8,11,17,19-20,24H,5-7,9-10,12-16,18,21-22H2,1-4H3,(H,36,37)(H,38,40)(H,41,42)
• InChIKey: GQSNBHTXGQJNGQ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 136.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.66
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

The IUPAC name of 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid (CID 158337191) is 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid.

What is the SMILES notation for 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

The canonical SMILES for 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid is Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCC(C)(C)C)c(Cl)c2)c1.

What is the InChIKey of 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

The InChIKey is GQSNBHTXGQJNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47Cl2N3O7/c1-23-8-11-37-29(17-23)36-10-6-5-7-30(40)38-22-26(39)18-24(21-31(41)42)25-19-27(34)32(28(35)20-25)45-16-15-44-14-13-43-12-9-33(2,3)4/h8,11,17,19-20,24H,5-7,9-10,12-16,18,21-22H2,1-4H3,(H,36,37)(H,38,40)(H,41,42).

What are the key properties of 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid has a molecular weight of 668.66 g/mol, XLogP of 6.46, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 158337191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).