[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate

C28H32N6O10S2 — CID 10258993

IUPAC[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NNC(=S)Nc1ccccc1)[C@H](OC(C)=O)C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C28H32N6O10S2/c1-15(35)41-21(23(43-17(3)37)25(39)31-33-27(45)29-19-11-7-5-8-12-19)22(42-16(2)36)24(44-18(4)38)26(40)32-34-28(46)30-20-13-9-6-10-14-20/h5-14,21-24H,1-4H3,(H,31,39)(H,32,40)(H2,29,33,45)(H2,30,34,46)/t21-,22+,23+,24-
InChIKeyJXNMQHXMXLYHMR-NVPYSNMXSA-N
MW676.73 g/mol
LogP0.75
Rot. Bonds11

About [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate

[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate (PubChem CID 10258993) has the molecular formula C28H32N6O10S2 and a molecular weight of 676.73 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate
PubChem CID10258993
Molecular FormulaC28H32N6O10S2
Molecular Weight676.73 g/mol
Exact Mass676.16
IUPAC Name[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NNC(=S)Nc1ccccc1)[C@H](OC(C)=O)C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C28H32N6O10S2/c1-15(35)41-21(23(43-17(3)37)25(39)31-33-27(45)29-19-11-7-5-8-12-19)22(42-16(2)36)24(44-18(4)38)26(40)32-34-28(46)30-20-13-9-6-10-14-20/h5-14,21-24H,1-4H3,(H,31,39)(H,32,40)(H2,29,33,45)(H2,30,34,46)/t21-,22+,23+,24-
InChIKeyJXNMQHXMXLYHMR-NVPYSNMXSA-N
XLogP0.75
TPSA211.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.73
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate with MolForge

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Related Compounds

1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea
CID 7096739
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
CID 4863601
(1-acetyloxy-2-anilino-2-oxoethyl) acetate
CID 177149111
1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 39819113
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea
CID 40631596
[2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate
CID 4863606
2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
CID 1263273
1-(methylamino)-3-phenylthiourea
CID 13456646

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate (CID 10258993) is [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate is CC(=O)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NNC(=S)Nc1ccccc1)[C@H](OC(C)=O)C(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate?
The InChIKey is JXNMQHXMXLYHMR-NVPYSNMXSA-N. The full InChI is InChI=1S/C28H32N6O10S2/c1-15(35)41-21(23(43-17(3)37)25(39)31-33-27(45)29-19-11-7-5-8-12-19)22(42-16(2)36)24(44-18(4)38)26(40)32-34-28(46)30-20-13-9-6-10-14-20/h5-14,21-24H,1-4H3,(H,31,39)(H,32,40)(H2,29,33,45)(H2,30,34,46)/t21-,22+,23+,24-.
What are the key properties of [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate?
[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate has a molecular weight of 676.73 g/mol, XLogP of 0.75, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate is sourced from PubChem (CID 10258993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).