[(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

C35H50N4O12S — CID 122602619

IUPAC[(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
SMILESCCCCCC(=O)N(CCCCCNC(=O)c1ccccc1)CCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C35H50N4O12S/c1-3-4-7-14-30(43)39(21-11-6-10-20-36-34(45)25-12-8-5-9-13-25)22-19-29(42)38-26-15-17-27(18-16-26)49-35-31(37-24(2)41)32(44)33(28(23-40)50-35)51-52(46,47)48/h5,8-9,12-13,15-18,28,31-33,35,40,44H,3-4,6-7,10-11,14,19-23H2,1-2H3,(H,36,45)(H,37,41)(H,38,42)(H,46,47,48)/t28-,31-,32-,33+,35-/m1/s1
InChIKeyXMRXBMOZHXNRQT-ZNZGTKMOSA-N
MW750.87 g/mol
LogP2.17
Rot. Bonds21

About [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

[(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 122602619) has the molecular formula C35H50N4O12S and a molecular weight of 750.87 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
PubChem CID122602619
Molecular FormulaC35H50N4O12S
Molecular Weight750.87 g/mol
Exact Mass750.31
IUPAC Name[(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
SMILESCCCCCC(=O)N(CCCCCNC(=O)c1ccccc1)CCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C35H50N4O12S/c1-3-4-7-14-30(43)39(21-11-6-10-20-36-34(45)25-12-8-5-9-13-25)22-19-29(42)38-26-15-17-27(18-16-26)49-35-31(37-24(2)41)32(44)33(28(23-40)50-35)51-52(46,47)48/h5,8-9,12-13,15-18,28,31-33,35,40,44H,3-4,6-7,10-11,14,19-23H2,1-2H3,(H,36,45)(H,37,41)(H,38,42)(H,46,47,48)/t28-,31-,32-,33+,35-/m1/s1
InChIKeyXMRXBMOZHXNRQT-ZNZGTKMOSA-N
XLogP2.17
TPSA230.13 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.87
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate
CID 11718152
N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide
CID 172857791
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate
CID 58658706
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
CID 101464827
[(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59310697
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
[(2R,3S,4R,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] methanesulfonate
CID 125029876

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (CID 122602619) is [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is CCCCCC(=O)N(CCCCCNC(=O)c1ccccc1)CCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2NC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
The InChIKey is XMRXBMOZHXNRQT-ZNZGTKMOSA-N. The full InChI is InChI=1S/C35H50N4O12S/c1-3-4-7-14-30(43)39(21-11-6-10-20-36-34(45)25-12-8-5-9-13-25)22-19-29(42)38-26-15-17-27(18-16-26)49-35-31(37-24(2)41)32(44)33(28(23-40)50-35)51-52(46,47)48/h5,8-9,12-13,15-18,28,31-33,35,40,44H,3-4,6-7,10-11,14,19-23H2,1-2H3,(H,36,45)(H,37,41)(H,38,42)(H,46,47,48)/t28-,31-,32-,33+,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
[(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 750.87 g/mol, XLogP of 2.17, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 122602619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).