[(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate

C32H24Cl3NO7S — CID 129300089

IUPAC[(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate
SMILES[H]/N=C/[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OSc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C32H24Cl3NO7S/c33-23-16-25(35)28(17-24(23)34)44-43-27(19-40-30(37)20-10-4-1-5-11-20)29(42-32(39)22-14-8-3-9-15-22)26(18-36)41-31(38)21-12-6-2-7-13-21/h1-18,26-27,29,36H,19H2/b36-18+/t26-,27+,29-/m0/s1
InChIKeyXZDWNYUZDLXYNX-PYHGVMDPSA-N
MW672.97 g/mol
LogP8.00
Rot. Bonds13

About [(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate

[(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate (PubChem CID 129300089) has the molecular formula C32H24Cl3NO7S and a molecular weight of 672.97 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate
PubChem CID129300089
Molecular FormulaC32H24Cl3NO7S
Molecular Weight672.97 g/mol
Exact Mass671.03
IUPAC Name[(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate
SMILES[H]/N=C/[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OSc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C32H24Cl3NO7S/c33-23-16-25(35)28(17-24(23)34)44-43-27(19-40-30(37)20-10-4-1-5-11-20)29(42-32(39)22-14-8-3-9-15-22)26(18-36)41-31(38)21-12-6-2-7-13-21/h1-18,26-27,29,36H,19H2/b36-18+/t26-,27+,29-/m0/s1
InChIKeyXZDWNYUZDLXYNX-PYHGVMDPSA-N
XLogP8.00
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.97
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate
CID 118337641
[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
CID 131883942
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10941494
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate
CID 146406682
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
[(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate
CID 163425164
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate
CID 118337747
[(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10721821

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate?
The IUPAC name of [(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate (CID 129300089) is [(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate.
What is the SMILES notation for [(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate?
The canonical SMILES for [(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate is [H]/N=C/[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OSc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate?
The InChIKey is XZDWNYUZDLXYNX-PYHGVMDPSA-N. The full InChI is InChI=1S/C32H24Cl3NO7S/c33-23-16-25(35)28(17-24(23)34)44-43-27(19-40-30(37)20-10-4-1-5-11-20)29(42-32(39)22-14-8-3-9-15-22)26(18-36)41-31(38)21-12-6-2-7-13-21/h1-18,26-27,29,36H,19H2/b36-18+/t26-,27+,29-/m0/s1.
What are the key properties of [(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate?
[(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate has a molecular weight of 672.97 g/mol, XLogP of 8.00, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate is sourced from PubChem (CID 129300089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).