3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C33H51N5O13 — CID 155569766

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCc1nnc(-c2ccc(CC(=O)N(CCOCCOCCOCCOCCC(=O)O)CCOCCOCCOCCOCCC(=O)O)cc2)nn1
InChIInChI=1S/C33H51N5O13/c1-27-34-36-33(37-35-27)29-4-2-28(3-5-29)26-30(39)38(8-12-46-16-20-50-24-22-48-18-14-44-10-6-31(40)41)9-13-47-17-21-51-25-23-49-19-15-45-11-7-32(42)43/h2-5H,6-26H2,1H3,(H,40,41)(H,42,43)
InChIKeyORVVIADHRAGNIK-UHFFFAOYSA-N
MW725.79 g/mol
LogP0.70
Rot. Bonds33

About 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 155569766) has the molecular formula C33H51N5O13 and a molecular weight of 725.79 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID155569766
Molecular FormulaC33H51N5O13
Molecular Weight725.79 g/mol
Exact Mass725.35
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCc1nnc(-c2ccc(CC(=O)N(CCOCCOCCOCCOCCC(=O)O)CCOCCOCCOCCOCCC(=O)O)cc2)nn1
InChIInChI=1S/C33H51N5O13/c1-27-34-36-33(37-35-27)29-4-2-28(3-5-29)26-30(39)38(8-12-46-16-20-50-24-22-48-18-14-44-10-6-31(40)41)9-13-47-17-21-51-25-23-49-19-15-45-11-7-32(42)43/h2-5H,6-26H2,1H3,(H,40,41)(H,42,43)
InChIKeyORVVIADHRAGNIK-UHFFFAOYSA-N
XLogP0.70
TPSA220.31 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.79
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 155569766) is 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is Cc1nnc(-c2ccc(CC(=O)N(CCOCCOCCOCCOCCC(=O)O)CCOCCOCCOCCOCCC(=O)O)cc2)nn1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is ORVVIADHRAGNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O13/c1-27-34-36-33(37-35-27)29-4-2-28(3-5-29)26-30(39)38(8-12-46-16-20-50-24-22-48-18-14-44-10-6-31(40)41)9-13-47-17-21-51-25-23-49-19-15-45-11-7-32(42)43/h2-5H,6-26H2,1H3,(H,40,41)(H,42,43).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 725.79 g/mol, XLogP of 0.70, 33 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 155569766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).