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

C32H46Cl2N4O7 — CID 155331017

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

3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 155331017) has the molecular formula C32H46Cl2N4O7 and a molecular weight of 669.65 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 155331017
• Molecular Formula: C32H46Cl2N4O7
• Molecular Weight: 669.65 g/mol
• Exact Mass: 668.27
• IUPAC Name: 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-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(OCCOCCOCCC(C)(C)C)c(Cl)c2)c1
• InChI: InChI=1S/C32H46Cl2N4O7/c1-22-8-11-36-27(17-22)35-10-6-5-7-28(39)37-21-29(40)38-26(20-30(41)42)23-18-24(33)31(25(34)19-23)45-16-15-44-14-13-43-12-9-32(2,3)4/h8,11,17-19,26H,5-7,9-10,12-16,20-21H2,1-4H3,(H,35,36)(H,37,39)(H,38,40)(H,41,42)
• InChIKey: SLICDALTVAWDGV-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 148.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
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]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid (CID 155331017) is 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid.

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

The canonical SMILES for 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-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(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]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?

The InChIKey is SLICDALTVAWDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46Cl2N4O7/c1-22-8-11-36-27(17-22)35-10-6-5-7-28(39)37-21-29(40)38-26(20-30(41)42)23-18-24(33)31(25(34)19-23)45-16-15-44-14-13-43-12-9-32(2,3)4/h8,11,17-19,26H,5-7,9-10,12-16,20-21H2,1-4H3,(H,35,36)(H,37,39)(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]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?

3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 669.65 g/mol, XLogP of 5.58, 21 rotatable bonds, 4 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]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 155331017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).