[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate

C27H24N2O7S — CID 13470517

IUPAC[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate
SMILES[H]/N=C(\N)S[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24N2O7S/c28-27(29)37-26-22(36-25(32)19-14-8-3-9-15-19)21(35-24(31)18-12-6-2-7-13-18)20(34-26)16-33-23(30)17-10-4-1-5-11-17/h1-15,20-22,26H,16H2,(H3,28,29)/t20-,21-,22-,26+/m1/s1
InChIKeyICQFZYRQTAHVTL-BILGYAHESA-N
MW520.56 g/mol
LogP3.65
Rot. Bonds8

About [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate (PubChem CID 13470517) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate
PubChem CID13470517
Molecular FormulaC27H24N2O7S
Molecular Weight520.56 g/mol
Exact Mass520.13
IUPAC Name[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate
SMILES[H]/N=C(\N)S[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24N2O7S/c28-27(29)37-26-22(36-25(32)19-14-8-3-9-15-19)21(35-24(31)18-12-6-2-7-13-18)20(34-26)16-33-23(30)17-10-4-1-5-11-17/h1-15,20-22,26H,16H2,(H3,28,29)/t20-,21-,22-,26+/m1/s1
InChIKeyICQFZYRQTAHVTL-BILGYAHESA-N
XLogP3.65
TPSA138.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537
(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate
CID 570155
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
(3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate
CID 59841446
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate
CID 169247052

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate (CID 13470517) is [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate is [H]/N=C(\N)S[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate?
The InChIKey is ICQFZYRQTAHVTL-BILGYAHESA-N. The full InChI is InChI=1S/C27H24N2O7S/c28-27(29)37-26-22(36-25(32)19-14-8-3-9-15-19)21(35-24(31)18-12-6-2-7-13-18)20(34-26)16-33-23(30)17-10-4-1-5-11-17/h1-15,20-22,26H,16H2,(H3,28,29)/t20-,21-,22-,26+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate has a molecular weight of 520.56 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 13470517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).