3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C33H36N2O8S — CID 154199923

IUPAC3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOC(=O)c1ccc(OCC#CC2=CCC(CC(NS(=O)(=O)c3ccc(C)cc3)C(=O)O)(C(=O)[C@@H]3CCCN3)C=C2)cc1
InChIInChI=1S/C33H36N2O8S/c1-3-42-32(39)25-10-12-26(13-11-25)43-21-5-6-24-16-18-33(19-17-24,30(36)28-7-4-20-34-28)22-29(31(37)38)35-44(40,41)27-14-8-23(2)9-15-27/h8-18,28-29,34-35H,3-4,7,19-22H2,1-2H3,(H,37,38)/t28-,29?,33?/m0/s1
InChIKeyQPARCNSQARRGEF-QBHAZGNGSA-N
MW620.72 g/mol
LogP3.57
Rot. Bonds12

About 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 154199923) has the molecular formula C33H36N2O8S and a molecular weight of 620.72 g/mol. Its IUPAC name is 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID154199923
Molecular FormulaC33H36N2O8S
Molecular Weight620.72 g/mol
Exact Mass620.22
IUPAC Name3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOC(=O)c1ccc(OCC#CC2=CCC(CC(NS(=O)(=O)c3ccc(C)cc3)C(=O)O)(C(=O)[C@@H]3CCCN3)C=C2)cc1
InChIInChI=1S/C33H36N2O8S/c1-3-42-32(39)25-10-12-26(13-11-25)43-21-5-6-24-16-18-33(19-17-24,30(36)28-7-4-20-34-28)22-29(31(37)38)35-44(40,41)27-14-8-23(2)9-15-27/h8-18,28-29,34-35H,3-4,7,19-22H2,1-2H3,(H,37,38)/t28-,29?,33?/m0/s1
InChIKeyQPARCNSQARRGEF-QBHAZGNGSA-N
XLogP3.57
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.72
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]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-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 154199923) is 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is CCOC(=O)c1ccc(OCC#CC2=CCC(CC(NS(=O)(=O)c3ccc(C)cc3)C(=O)O)(C(=O)[C@@H]3CCCN3)C=C2)cc1.
What is the InChIKey of 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is QPARCNSQARRGEF-QBHAZGNGSA-N. The full InChI is InChI=1S/C33H36N2O8S/c1-3-42-32(39)25-10-12-26(13-11-25)43-21-5-6-24-16-18-33(19-17-24,30(36)28-7-4-20-34-28)22-29(31(37)38)35-44(40,41)27-14-8-23(2)9-15-27/h8-18,28-29,34-35H,3-4,7,19-22H2,1-2H3,(H,37,38)/t28-,29?,33?/m0/s1.
What are the key properties of 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 620.72 g/mol, XLogP of 3.57, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 154199923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).