trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C25H26N2O6S — CID 25263198

IUPACtrans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C25H26N2O6S/c28-17-5-6-19-10-12-21(13-11-19)34(32,33)27(16-15-26-14-4-9-23(26)29)25(24(30)31)18-22(25)20-7-2-1-3-8-20/h1-3,7-8,10-13,22,28H,4,9,14-18H2,(H,30,31)/t22-,25+/m0/s1
InChIKeyPQAOXXATDVPXAR-WIOPSUGQSA-N
MW482.56 g/mol
LogP1.65
Rot. Bonds8

About trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263198) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID25263198
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Nametrans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C25H26N2O6S/c28-17-5-6-19-10-12-21(13-11-19)34(32,33)27(16-15-26-14-4-9-23(26)29)25(24(30)31)18-22(25)20-7-2-1-3-8-20/h1-3,7-8,10-13,22,28H,4,9,14-18H2,(H,30,31)/t22-,25+/m0/s1
InChIKeyPQAOXXATDVPXAR-WIOPSUGQSA-N
XLogP1.65
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic 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 trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263198) is trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is O=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is PQAOXXATDVPXAR-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H26N2O6S/c28-17-5-6-19-10-12-21(13-11-19)34(32,33)27(16-15-26-14-4-9-23(26)29)25(24(30)31)18-22(25)20-7-2-1-3-8-20/h1-3,7-8,10-13,22,28H,4,9,14-18H2,(H,30,31)/t22-,25+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 482.56 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).