benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

C24H40N2O6 — CID 70386169

IUPACbenzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
SMILESCCCCCCCCCCN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H40N2O6/c1-2-3-4-5-6-7-8-12-15-25-23-20(22(29)21(28)19(16-27)32-23)26-24(30)31-17-18-13-10-9-11-14-18/h9-11,13-14,19-23,25,27-29H,2-8,12,15-17H2,1H3,(H,26,30)/t19-,20+,21-,22-,23-/m1/s1
InChIKeyTYQNRAPCMVLCAM-PFDCGNQRSA-N
MW452.59 g/mol
LogP2.45
Rot. Bonds14

About benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (PubChem CID 70386169) has the molecular formula C24H40N2O6 and a molecular weight of 452.59 g/mol. Its IUPAC name is benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
PubChem CID70386169
Molecular FormulaC24H40N2O6
Molecular Weight452.59 g/mol
Exact Mass452.29
IUPAC Namebenzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
SMILESCCCCCCCCCCN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H40N2O6/c1-2-3-4-5-6-7-8-12-15-25-23-20(22(29)21(28)19(16-27)32-23)26-24(30)31-17-18-13-10-9-11-14-18/h9-11,13-14,19-23,25,27-29H,2-8,12,15-17H2,1H3,(H,26,30)/t19-,20+,21-,22-,23-/m1/s1
InChIKeyTYQNRAPCMVLCAM-PFDCGNQRSA-N
XLogP2.45
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 18633902
benzyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]carbamate
CID 18633914
benzyl N-[(2R,3R,4R,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 18633897
benzyl N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate
CID 150247072
benzyl N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate
CID 18633888
benzyl N-[(2R,3R,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 18633886
benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate
CID 44605486
benzyl N-[7-oxo-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
CID 22812663
benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
CID 22812665
N-[2-(butylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 167176103
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
benzyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67703192

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (CID 70386169) is benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is CCCCCCCCCCN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The InChIKey is TYQNRAPCMVLCAM-PFDCGNQRSA-N. The full InChI is InChI=1S/C24H40N2O6/c1-2-3-4-5-6-7-8-12-15-25-23-20(22(29)21(28)19(16-27)32-23)26-24(30)31-17-18-13-10-9-11-14-18/h9-11,13-14,19-23,25,27-29H,2-8,12,15-17H2,1H3,(H,26,30)/t19-,20+,21-,22-,23-/m1/s1.
What are the key properties of benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate has a molecular weight of 452.59 g/mol, XLogP of 2.45, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 70386169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).