N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide

C21H34N2O5 — CID 163263361

IUPACN-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(CCCCCCOCc2ccccc2)[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H34N2O5/c1-16(25)22-18-13-23(19(14-24)21(27)20(18)26)11-7-2-3-8-12-28-15-17-9-5-4-6-10-17/h4-6,9-10,18-21,24,26-27H,2-3,7-8,11-15H2,1H3,(H,22,25)/t18-,19+,20+,21-/m0/s1
InChIKeySVJAVAZRGAFOSG-BQJUDKOJSA-N
MW394.51 g/mol
LogP0.67
Rot. Bonds11

About N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide

N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide (PubChem CID 163263361) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide
PubChem CID163263361
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC NameN-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(CCCCCCOCc2ccccc2)[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H34N2O5/c1-16(25)22-18-13-23(19(14-24)21(27)20(18)26)11-7-2-3-8-12-28-15-17-9-5-4-6-10-17/h4-6,9-10,18-21,24,26-27H,2-3,7-8,11-15H2,1H3,(H,22,25)/t18-,19+,20+,21-/m0/s1
InChIKeySVJAVAZRGAFOSG-BQJUDKOJSA-N
XLogP0.67
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
benzyl N-[(1S)-1-[(3-hydroxyoxan-4-yl)carbamoyl]-3-methylbutyl]carbamate
CID 10522795
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol
CID 118719886
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
N-[4,5-dihydroxy-6-(hydroxymethyl)-1-(7-{[(4-methoxyphenyl)methyl]amino}heptyl)piperidin-3-yl]acetamide, 3
CID 50997771
{[(3,4,5-Trihydroxy-2-hydroxymethyl-6-methyl-piperidin-2-ylmethyl)-carbamoyl]-methyl}-carbamic acid benzyl ester
CID 44341419
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol
CID 118719898
N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-phenylbutoxymethyl)piperidin-3-yl]acetamide
CID 137660149
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
CID 15612534

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide (CID 163263361) is N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide is CC(=O)N[C@H]1CN(CCCCCCOCc2ccccc2)[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide?
The InChIKey is SVJAVAZRGAFOSG-BQJUDKOJSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-16(25)22-18-13-23(19(14-24)21(27)20(18)26)11-7-2-3-8-12-28-15-17-9-5-4-6-10-17/h4-6,9-10,18-21,24,26-27H,2-3,7-8,11-15H2,1H3,(H,22,25)/t18-,19+,20+,21-/m0/s1.
What are the key properties of N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide?
N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide has a molecular weight of 394.51 g/mol, XLogP of 0.67, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 163263361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).