3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid

C28H39Cl2N5O7 — CID 142583153

About 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid

3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 142583153) has the molecular formula C28H39Cl2N5O7 and a molecular weight of 628.55 g/mol. Its IUPAC name is 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 142583153
• Molecular Formula: C28H39Cl2N5O7
• Molecular Weight: 628.55 g/mol
• Exact Mass: 627.22
• IUPAC Name: 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
• SMILES: Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCN)c(Cl)c2)c1
• InChI: InChI=1S/C28H39Cl2N5O7/c1-19-5-8-33-24(14-19)32-7-3-2-4-25(36)34-18-26(37)35-23(17-27(38)39)20-15-21(29)28(22(30)16-20)42-13-12-41-11-10-40-9-6-31/h5,8,14-16,23H,2-4,6-7,9-13,17-18,31H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)
• InChIKey: OGKULMVVAWQGMP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 174.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.55
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid (CID 142583153) is 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid is Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCN)c(Cl)c2)c1.

What is the InChIKey of 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?

The InChIKey is OGKULMVVAWQGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl2N5O7/c1-19-5-8-33-24(14-19)32-7-3-2-4-25(36)34-18-26(37)35-23(17-27(38)39)20-15-21(29)28(22(30)16-20)42-13-12-41-11-10-40-9-6-31/h5,8,14-16,23H,2-4,6-7,9-13,17-18,31H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39).

What are the key properties of 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?

3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 628.55 g/mol, XLogP of 3.10, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 142583153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).