dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate

C32H29NO7 — CID 134943425

IUPACdibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C[C@@H](CC#Cc1ccccc1)C(=O)N1CCOC1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C32H29NO7/c34-29(33-19-20-38-32(33)37)27(18-10-17-24-11-4-1-5-12-24)21-28(30(35)39-22-25-13-6-2-7-14-25)31(36)40-23-26-15-8-3-9-16-26/h1-9,11-16,27-28H,18-23H2/t27-/m1/s1
InChIKeyZFYXDGVIZYFGHC-HHHXNRCGSA-N
MW539.58 g/mol
LogP4.52
Rot. Bonds10

About dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate

dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate (PubChem CID 134943425) has the molecular formula C32H29NO7 and a molecular weight of 539.58 g/mol. Its IUPAC name is dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate
PubChem CID134943425
Molecular FormulaC32H29NO7
Molecular Weight539.58 g/mol
Exact Mass539.19
IUPAC Namedibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C[C@@H](CC#Cc1ccccc1)C(=O)N1CCOC1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C32H29NO7/c34-29(33-19-20-38-32(33)37)27(18-10-17-24-11-4-1-5-12-24)21-28(30(35)39-22-25-13-6-2-7-14-25)31(36)40-23-26-15-8-3-9-16-26/h1-9,11-16,27-28H,18-23H2/t27-/m1/s1
InChIKeyZFYXDGVIZYFGHC-HHHXNRCGSA-N
XLogP4.52
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate?
The IUPAC name of dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate (CID 134943425) is dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate is O=C(OCc1ccccc1)C(C[C@@H](CC#Cc1ccccc1)C(=O)N1CCOC1=O)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate?
The InChIKey is ZFYXDGVIZYFGHC-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H29NO7/c34-29(33-19-20-38-32(33)37)27(18-10-17-24-11-4-1-5-12-24)21-28(30(35)39-22-25-13-6-2-7-14-25)31(36)40-23-26-15-8-3-9-16-26/h1-9,11-16,27-28H,18-23H2/t27-/m1/s1.
What are the key properties of dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate?
dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate has a molecular weight of 539.58 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate is sourced from PubChem (CID 134943425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).