3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide

C28H29Cl2N3O3 — CID 44535289

IUPAC3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCN1CCCC1)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C28H29Cl2N3O3/c29-23-10-8-20(18-24(23)30)22-17-21(9-11-26(22)34)27(35)32-25(16-19-6-2-1-3-7-19)28(36)31-12-15-33-13-4-5-14-33/h1-3,6-11,17-18,25,34H,4-5,12-16H2,(H,31,36)(H,32,35)/t25-/m0/s1
InChIKeyBNESBUHMZRELFV-VWLOTQADSA-N
MW526.46 g/mol
LogP4.92
Rot. Bonds9

About 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide

3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide (PubChem CID 44535289) has the molecular formula C28H29Cl2N3O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide
PubChem CID44535289
Molecular FormulaC28H29Cl2N3O3
Molecular Weight526.46 g/mol
Exact Mass525.16
IUPAC Name3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCN1CCCC1)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C28H29Cl2N3O3/c29-23-10-8-20(18-24(23)30)22-17-21(9-11-26(22)34)27(35)32-25(16-19-6-2-1-3-7-19)28(36)31-12-15-33-13-4-5-14-33/h1-3,6-11,17-18,25,34H,4-5,12-16H2,(H,31,36)(H,32,35)/t25-/m0/s1
InChIKeyBNESBUHMZRELFV-VWLOTQADSA-N
XLogP4.92
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]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 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide (CID 44535289) is 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCCN1CCCC1)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide?
The InChIKey is BNESBUHMZRELFV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3/c29-23-10-8-20(18-24(23)30)22-17-21(9-11-26(22)34)27(35)32-25(16-19-6-2-1-3-7-19)28(36)31-12-15-33-13-4-5-14-33/h1-3,6-11,17-18,25,34H,4-5,12-16H2,(H,31,36)(H,32,35)/t25-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide?
3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide has a molecular weight of 526.46 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide is sourced from PubChem (CID 44535289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).