N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide

C43H33F2N3O6S — CID 11803244

IUPACN-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
InChIInChI=1S/C43H33F2N3O6S/c44-30-18-19-36(37(45)21-30)39(49)34-12-6-7-13-35(34)42(52)48-24-32(54-25-29-10-4-5-11-33(29)27-8-2-1-3-9-27)22-31(48)23-46-40(50)28-16-14-26(15-17-28)20-38-41(51)47-43(53)55-38/h1-21,31-32H,22-25H2,(H,46,50)(H,47,51,53)/b38-20-/t31-,32+/m0/s1
InChIKeyUHELBOJXUPVRLQ-WDRWBBAQSA-N
MW757.82 g/mol
LogP7.42
Rot. Bonds11

About N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide

N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 11803244) has the molecular formula C43H33F2N3O6S and a molecular weight of 757.82 g/mol. Its IUPAC name is N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID11803244
Molecular FormulaC43H33F2N3O6S
Molecular Weight757.82 g/mol
Exact Mass757.21
IUPAC NameN-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
InChIInChI=1S/C43H33F2N3O6S/c44-30-18-19-36(37(45)21-30)39(49)34-12-6-7-13-35(34)42(52)48-24-32(54-25-29-10-4-5-11-33(29)27-8-2-1-3-9-27)22-31(48)23-46-40(50)28-16-14-26(15-17-28)20-38-41(51)47-43(53)55-38/h1-21,31-32H,22-25H2,(H,46,50)(H,47,51,53)/b38-20-/t31-,32+/m0/s1
InChIKeyUHELBOJXUPVRLQ-WDRWBBAQSA-N
XLogP7.42
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.82
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)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 N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The IUPAC name of N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 11803244) is N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide.
What is the SMILES notation for N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The canonical SMILES for N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide is O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1.
What is the InChIKey of N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is UHELBOJXUPVRLQ-WDRWBBAQSA-N. The full InChI is InChI=1S/C43H33F2N3O6S/c44-30-18-19-36(37(45)21-30)39(49)34-12-6-7-13-35(34)42(52)48-24-32(54-25-29-10-4-5-11-33(29)27-8-2-1-3-9-27)22-31(48)23-46-40(50)28-16-14-26(15-17-28)20-38-41(51)47-43(53)55-38/h1-21,31-32H,22-25H2,(H,46,50)(H,47,51,53)/b38-20-/t31-,32+/m0/s1.
What are the key properties of N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 757.82 g/mol, XLogP of 7.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 11803244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).