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

C49H45F2N3O6S — CID 10676984

IUPACN-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)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)cc2F)C1
InChIInChI=1S/C49H45F2N3O6S/c1-28(2)22-32-10-9-15-39(37-12-6-5-11-36(37)29(3)4)45(32)60-35-25-34(26-52-46(56)31-18-16-30(17-19-31)23-43-47(57)53-49(59)61-43)54(27-35)48(58)40-14-8-7-13-38(40)44(55)41-21-20-33(50)24-42(41)51/h5-21,23-24,28-29,34-35H,22,25-27H2,1-4H3,(H,52,56)(H,53,57,59)/b43-23-/t34-,35+/m0/s1
InChIKeyNSZHSSWJSHQWOO-NSUADLPSSA-N
MW841.98 g/mol
LogP9.60
Rot. Bonds13

About N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]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-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 10676984) has the molecular formula C49H45F2N3O6S and a molecular weight of 841.98 g/mol. Its IUPAC name is N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]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-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID10676984
Molecular FormulaC49H45F2N3O6S
Molecular Weight841.98 g/mol
Exact Mass841.30
IUPAC NameN-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)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)cc2F)C1
InChIInChI=1S/C49H45F2N3O6S/c1-28(2)22-32-10-9-15-39(37-12-6-5-11-36(37)29(3)4)45(32)60-35-25-34(26-52-46(56)31-18-16-30(17-19-31)23-43-47(57)53-49(59)61-43)54(27-35)48(58)40-14-8-7-13-38(40)44(55)41-21-20-33(50)24-42(41)51/h5-21,23-24,28-29,34-35H,22,25-27H2,1-4H3,(H,52,56)(H,53,57,59)/b43-23-/t34-,35+/m0/s1
InChIKeyNSZHSSWJSHQWOO-NSUADLPSSA-N
XLogP9.60
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.98
LogP ≤ 59.60
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 N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]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-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 10676984) is N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]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-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]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-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)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)cc2F)C1.
What is the InChIKey of N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is NSZHSSWJSHQWOO-NSUADLPSSA-N. The full InChI is InChI=1S/C49H45F2N3O6S/c1-28(2)22-32-10-9-15-39(37-12-6-5-11-36(37)29(3)4)45(32)60-35-25-34(26-52-46(56)31-18-16-30(17-19-31)23-43-47(57)53-49(59)61-43)54(27-35)48(58)40-14-8-7-13-38(40)44(55)41-21-20-33(50)24-42(41)51/h5-21,23-24,28-29,34-35H,22,25-27H2,1-4H3,(H,52,56)(H,53,57,59)/b43-23-/t34-,35+/m0/s1.
What are the key properties of N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-[2-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]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-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 841.98 g/mol, XLogP of 9.60, 13 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-(2-methylpropyl)-6-(2-propan-2-ylphenyl)phenoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 10676984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).