2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate

C29H32NO13S2- — CID 170532719

IUPAC2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate
SMILESCC#Cc1cc(OCC(=O)NC)c(C#Cc2cc(OCCCS(=O)(=O)O)c(C)cc2OCCCS(=O)(=O)O)cc1OCC(=O)[O-]
InChIInChI=1S/C29H33NO13S2/c1-4-7-21-16-27(42-18-28(31)30-3)23(17-26(21)43-19-29(32)33)9-8-22-15-24(40-10-5-12-44(34,35)36)20(2)14-25(22)41-11-6-13-45(37,38)39/h14-17H,5-6,10-13,18-19H2,1-3H3,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/p-1
InChIKeySNJGCJFFFIEKJK-UHFFFAOYSA-M
MW666.70 g/mol
LogP0.33
Rot. Bonds16

About 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate

2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate (PubChem CID 170532719) has the molecular formula C29H32NO13S2- and a molecular weight of 666.70 g/mol. Its IUPAC name is 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate
PubChem CID170532719
Molecular FormulaC29H32NO13S2-
Molecular Weight666.70 g/mol
Exact Mass666.13
IUPAC Name2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate
SMILESCC#Cc1cc(OCC(=O)NC)c(C#Cc2cc(OCCCS(=O)(=O)O)c(C)cc2OCCCS(=O)(=O)O)cc1OCC(=O)[O-]
InChIInChI=1S/C29H33NO13S2/c1-4-7-21-16-27(42-18-28(31)30-3)23(17-26(21)43-19-29(32)33)9-8-22-15-24(40-10-5-12-44(34,35)36)20(2)14-25(22)41-11-6-13-45(37,38)39/h14-17H,5-6,10-13,18-19H2,1-3H3,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/p-1
InChIKeySNJGCJFFFIEKJK-UHFFFAOYSA-M
XLogP0.33
TPSA214.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate 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 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate?
The IUPAC name of 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate (CID 170532719) is 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate.
What is the SMILES notation for 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate?
The canonical SMILES for 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate is CC#Cc1cc(OCC(=O)NC)c(C#Cc2cc(OCCCS(=O)(=O)O)c(C)cc2OCCCS(=O)(=O)O)cc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate?
The InChIKey is SNJGCJFFFIEKJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33NO13S2/c1-4-7-21-16-27(42-18-28(31)30-3)23(17-26(21)43-19-29(32)33)9-8-22-15-24(40-10-5-12-44(34,35)36)20(2)14-25(22)41-11-6-13-45(37,38)39/h14-17H,5-6,10-13,18-19H2,1-3H3,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/p-1.
What are the key properties of 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate?
2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate has a molecular weight of 666.70 g/mol, XLogP of 0.33, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate is sourced from PubChem (CID 170532719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).