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

C37H55Cl2N3O9 — CID 158850408

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

3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid (PubChem CID 158850408) has the molecular formula C37H55Cl2N3O9 and a molecular weight of 756.76 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]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-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid
• PubChem CID: 158850408
• Molecular Formula: C37H55Cl2N3O9
• Molecular Weight: 756.76 g/mol
• Exact Mass: 755.33
• IUPAC Name: 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]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(OCCOCCOCCOCCOCCC(C)(C)C)c(Cl)c2)c1
• InChI: InChI=1S/C37H55Cl2N3O9/c1-27-8-11-41-33(21-27)40-10-6-5-7-34(44)42-26-30(43)22-28(25-35(45)46)29-23-31(38)36(32(39)24-29)51-20-19-50-18-17-49-16-15-48-14-13-47-12-9-37(2,3)4/h8,11,21,23-24,28H,5-7,9-10,12-20,22,25-26H2,1-4H3,(H,40,41)(H,42,44)(H,45,46)
• InChIKey: NPAFGBDVLHEUTC-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 154.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.76
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]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-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid (CID 158850408) is 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]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-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]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-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]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(OCCOCCOCCOCCOCCC(C)(C)C)c(Cl)c2)c1.

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

The InChIKey is NPAFGBDVLHEUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55Cl2N3O9/c1-27-8-11-41-33(21-27)40-10-6-5-7-34(44)42-26-30(43)22-28(25-35(45)46)29-23-31(38)36(32(39)24-29)51-20-19-50-18-17-49-16-15-48-14-13-47-12-9-37(2,3)4/h8,11,21,23-24,28H,5-7,9-10,12-20,22,25-26H2,1-4H3,(H,40,41)(H,42,44)(H,45,46).

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

3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid has a molecular weight of 756.76 g/mol, XLogP of 6.49, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 158850408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).