2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide

C22H25ClN2O5 — CID 118652229

IUPAC2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide
SMILESO=C(CCc1ccccc1)NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O
InChIInChI=1S/C22H25ClN2O5/c23-17-9-5-4-8-16(17)21(28)24-12-18-20(27)22(29,14-30-18)13-25-19(26)11-10-15-6-2-1-3-7-15/h1-9,18,20,27,29H,10-14H2,(H,24,28)(H,25,26)/t18-,20-,22+/m1/s1
InChIKeyUHTCFKHIPGBLBL-UZKOGDIHSA-N
MW432.90 g/mol
LogP1.31
Rot. Bonds8

About 2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide

2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide (PubChem CID 118652229) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is 2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide
PubChem CID118652229
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide
SMILESO=C(CCc1ccccc1)NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O
InChIInChI=1S/C22H25ClN2O5/c23-17-9-5-4-8-16(17)21(28)24-12-18-20(27)22(29,14-30-18)13-25-19(26)11-10-15-6-2-1-3-7-15/h1-9,18,20,27,29H,10-14H2,(H,24,28)(H,25,26)/t18-,20-,22+/m1/s1
InChIKeyUHTCFKHIPGBLBL-UZKOGDIHSA-N
XLogP1.31
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide 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-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide (CID 118652229) is 2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide is O=C(CCc1ccccc1)NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O.
What is the InChIKey of 2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide?
The InChIKey is UHTCFKHIPGBLBL-UZKOGDIHSA-N. The full InChI is InChI=1S/C22H25ClN2O5/c23-17-9-5-4-8-16(17)21(28)24-12-18-20(27)22(29,14-30-18)13-25-19(26)11-10-15-6-2-1-3-7-15/h1-9,18,20,27,29H,10-14H2,(H,24,28)(H,25,26)/t18-,20-,22+/m1/s1.
What are the key properties of 2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide?
2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide has a molecular weight of 432.90 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 118652229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).