4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide

C49H46FN3O6S — CID 10819234

IUPAC4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide
SMILESCC(C)Cc1cccc(-c2ccccc2C(C)C)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C49H46FN3O6S/c1-29(2)24-34-10-9-15-41(39-12-6-5-11-38(39)30(3)4)45(34)59-37-26-36(27-51-46(55)33-18-16-31(17-19-33)25-43-47(56)52-49(58)60-43)53(28-37)48(57)42-14-8-7-13-40(42)44(54)32-20-22-35(50)23-21-32/h5-23,25,29-30,36-37H,24,26-28H2,1-4H3,(H,51,55)(H,52,56,58)/b43-25-/t36-,37+/m0/s1
InChIKeyQJBZDMABLBVIPO-UERFOIPISA-N
MW823.99 g/mol
LogP9.46
Rot. Bonds13

About 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide

4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide (PubChem CID 10819234) has the molecular formula C49H46FN3O6S and a molecular weight of 823.99 g/mol. Its IUPAC name is 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide
PubChem CID10819234
Molecular FormulaC49H46FN3O6S
Molecular Weight823.99 g/mol
Exact Mass823.31
IUPAC Name4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide
SMILESCC(C)Cc1cccc(-c2ccccc2C(C)C)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C49H46FN3O6S/c1-29(2)24-34-10-9-15-41(39-12-6-5-11-38(39)30(3)4)45(34)59-37-26-36(27-51-46(55)33-18-16-31(17-19-33)25-43-47(56)52-49(58)60-43)53(28-37)48(57)42-14-8-7-13-40(42)44(54)32-20-22-35(50)23-21-32/h5-23,25,29-30,36-37H,24,26-28H2,1-4H3,(H,51,55)(H,52,56,58)/b43-25-/t36-,37+/m0/s1
InChIKeyQJBZDMABLBVIPO-UERFOIPISA-N
XLogP9.46
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.99
LogP ≤ 59.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide (CID 10819234) is 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide is CC(C)Cc1cccc(-c2ccccc2C(C)C)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is QJBZDMABLBVIPO-UERFOIPISA-N. The full InChI is InChI=1S/C49H46FN3O6S/c1-29(2)24-34-10-9-15-41(39-12-6-5-11-38(39)30(3)4)45(34)59-37-26-36(27-51-46(55)33-18-16-31(17-19-33)25-43-47(56)52-49(58)60-43)53(28-37)48(57)42-14-8-7-13-40(42)44(54)32-20-22-35(50)23-21-32/h5-23,25,29-30,36-37H,24,26-28H2,1-4H3,(H,51,55)(H,52,56,58)/b43-25-/t36-,37+/m0/s1.
What are the key properties of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide?
4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 823.99 g/mol, XLogP of 9.46, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 10819234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).