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

C43H35N3O6S — CID 10842587

IUPACN-[[(2S,4R)-1-(4-benzoylbenzoyl)-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)c3ccc(C(=O)c4ccccc4)cc3)cc2)S1
InChIInChI=1S/C43H35N3O6S/c47-39(30-11-5-2-6-12-30)31-19-21-33(22-20-31)42(50)46-26-36(52-27-34-13-7-8-14-37(34)29-9-3-1-4-10-29)24-35(46)25-44-40(48)32-17-15-28(16-18-32)23-38-41(49)45-43(51)53-38/h1-23,35-36H,24-27H2,(H,44,48)(H,45,49,51)/b38-23-/t35-,36+/m0/s1
InChIKeyBJGGWVLAFQHYOK-GCVFHDTCSA-N
MW721.84 g/mol
LogP7.14
Rot. Bonds11

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

N-[[(2S,4R)-1-(4-benzoylbenzoyl)-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 10842587) has the molecular formula C43H35N3O6S and a molecular weight of 721.84 g/mol. Its IUPAC name is N-[[(2S,4R)-1-(4-benzoylbenzoyl)-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-(4-benzoylbenzoyl)-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID10842587
Molecular FormulaC43H35N3O6S
Molecular Weight721.84 g/mol
Exact Mass721.22
IUPAC NameN-[[(2S,4R)-1-(4-benzoylbenzoyl)-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)c3ccc(C(=O)c4ccccc4)cc3)cc2)S1
InChIInChI=1S/C43H35N3O6S/c47-39(30-11-5-2-6-12-30)31-19-21-33(22-20-31)42(50)46-26-36(52-27-34-13-7-8-14-37(34)29-9-3-1-4-10-29)24-35(46)25-44-40(48)32-17-15-28(16-18-32)23-38-41(49)45-43(51)53-38/h1-23,35-36H,24-27H2,(H,44,48)(H,45,49,51)/b38-23-/t35-,36+/m0/s1
InChIKeyBJGGWVLAFQHYOK-GCVFHDTCSA-N
XLogP7.14
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.84
LogP ≤ 57.14
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-(4-benzoylbenzoyl)-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-(4-benzoylbenzoyl)-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 10842587) is N-[[(2S,4R)-1-(4-benzoylbenzoyl)-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-(4-benzoylbenzoyl)-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-(4-benzoylbenzoyl)-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)c3ccc(C(=O)c4ccccc4)cc3)cc2)S1.
What is the InChIKey of N-[[(2S,4R)-1-(4-benzoylbenzoyl)-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is BJGGWVLAFQHYOK-GCVFHDTCSA-N. The full InChI is InChI=1S/C43H35N3O6S/c47-39(30-11-5-2-6-12-30)31-19-21-33(22-20-31)42(50)46-26-36(52-27-34-13-7-8-14-37(34)29-9-3-1-4-10-29)24-35(46)25-44-40(48)32-17-15-28(16-18-32)23-38-41(49)45-43(51)53-38/h1-23,35-36H,24-27H2,(H,44,48)(H,45,49,51)/b38-23-/t35-,36+/m0/s1.
What are the key properties of N-[[(2S,4R)-1-(4-benzoylbenzoyl)-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-[[(2S,4R)-1-(4-benzoylbenzoyl)-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 721.84 g/mol, XLogP of 7.14, 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-(4-benzoylbenzoyl)-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 10842587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).