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

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

3-[3,5-dichloro-4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid (PubChem CID 158221223) has the molecular formula C34H49Cl2N3O9 and a molecular weight of 714.68 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[2-[2-[2-(2-propoxyethoxy)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-propoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid
PubChem CID	158221223
Molecular Formula	C34H49Cl2N3O9
Molecular Weight	714.68 g/mol
Exact Mass	713.28
IUPAC Name	3-[3,5-dichloro-4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid
SMILES	CCCOCCOCCOCCOCCOc1c(Cl)cc(C(CC(=O)O)CC(=O)CNC(=O)CCCCNc2cc(C)ccn2)cc1Cl
InChI	InChI=1S/C34H49Cl2N3O9/c1-3-10-44-11-12-45-13-14-46-15-16-47-17-18-48-34-29(35)21-27(22-30(34)36)26(23-33(42)43)20-28(40)24-39-32(41)6-4-5-8-37-31-19-25(2)7-9-38-31/h7,9,19,21-22,26H,3-6,8,10-18,20,23-24H2,1-2H3,(H,37,38)(H,39,41)(H,42,43)
InChIKey	GDGNMBVNQFTDMV-UHFFFAOYSA-N
XLogP	5.47
TPSA	154.54 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	28
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[2-[2-[2-(2-propoxyethoxy)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-propoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid (CID 158221223) is 3-[3,5-dichloro-4-[2-[2-[2-(2-propoxyethoxy)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-propoxyethoxy)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-propoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid is CCCOCCOCCOCCOCCOc1c(Cl)cc(C(CC(=O)O)CC(=O)CNC(=O)CCCCNc2cc(C)ccn2)cc1Cl.

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

The InChIKey is GDGNMBVNQFTDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49Cl2N3O9/c1-3-10-44-11-12-45-13-14-46-15-16-47-17-18-48-34-29(35)21-27(22-30(34)36)26(23-33(42)43)20-28(40)24-39-32(41)6-4-5-8-37-31-19-25(2)7-9-38-31/h7,9,19,21-22,26H,3-6,8,10-18,20,23-24H2,1-2H3,(H,37,38)(H,39,41)(H,42,43).

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

3-[3,5-dichloro-4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid has a molecular weight of 714.68 g/mol, XLogP of 5.47, 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-propoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 158221223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).