2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid

C33H44N2O5S — CID 20670731

IUPAC2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid
SMILESCCCCCc1ccc(OCCCNC(=O)c2cc(SCC(=O)O)c3c(NC)cccc3c2O)c(CCCCC)c1
InChIInChI=1S/C33H44N2O5S/c1-4-6-8-12-23-16-17-28(24(20-23)13-9-7-5-2)40-19-11-18-35-33(39)26-21-29(41-22-30(36)37)31-25(32(26)38)14-10-15-27(31)34-3/h10,14-17,20-21,34,38H,4-9,11-13,18-19,22H2,1-3H3,(H,35,39)(H,36,37)
InChIKeyXMJAMCKURJZEND-UHFFFAOYSA-N
MW580.79 g/mol
LogP7.43
Rot. Bonds18

About 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid

2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid (PubChem CID 20670731) has the molecular formula C33H44N2O5S and a molecular weight of 580.79 g/mol. Its IUPAC name is 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid
PubChem CID20670731
Molecular FormulaC33H44N2O5S
Molecular Weight580.79 g/mol
Exact Mass580.30
IUPAC Name2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid
SMILESCCCCCc1ccc(OCCCNC(=O)c2cc(SCC(=O)O)c3c(NC)cccc3c2O)c(CCCCC)c1
InChIInChI=1S/C33H44N2O5S/c1-4-6-8-12-23-16-17-28(24(20-23)13-9-7-5-2)40-19-11-18-35-33(39)26-21-29(41-22-30(36)37)31-25(32(26)38)14-10-15-27(31)34-3/h10,14-17,20-21,34,38H,4-9,11-13,18-19,22H2,1-3H3,(H,35,39)(H,36,37)
InChIKeyXMJAMCKURJZEND-UHFFFAOYSA-N
XLogP7.43
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic 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 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid (CID 20670731) is 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid is CCCCCc1ccc(OCCCNC(=O)c2cc(SCC(=O)O)c3c(NC)cccc3c2O)c(CCCCC)c1.
What is the InChIKey of 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid?
The InChIKey is XMJAMCKURJZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5S/c1-4-6-8-12-23-16-17-28(24(20-23)13-9-7-5-2)40-19-11-18-35-33(39)26-21-29(41-22-30(36)37)31-25(32(26)38)14-10-15-27(31)34-3/h10,14-17,20-21,34,38H,4-9,11-13,18-19,22H2,1-3H3,(H,35,39)(H,36,37).
What are the key properties of 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid?
2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid has a molecular weight of 580.79 g/mol, XLogP of 7.43, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,4-dipentylphenoxy)propylcarbamoyl]-4-hydroxy-8-(methylamino)naphthalen-1-yl]sulfanylacetic acid is sourced from PubChem (CID 20670731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).