N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide

C28H47NO6 — CID 176815958

IUPACN-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCCCCOC[C@H]1O[C@@H](OC)[C@@H](N(Cc2ccccc2)C(C)=O)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C28H47NO6/c1-6-9-17-32-21-24-26(33-18-10-7-2)27(34-19-11-8-3)25(28(31-5)35-24)29(22(4)30)20-23-15-13-12-14-16-23/h12-16,24-28H,6-11,17-21H2,1-5H3/t24-,25+,26+,27-,28-/m1/s1
InChIKeyMLEFEKTYXINCAQ-QBROEMLDSA-N
MW493.69 g/mol
LogP4.96
Rot. Bonds17

About N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide

N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide (PubChem CID 176815958) has the molecular formula C28H47NO6 and a molecular weight of 493.69 g/mol. Its IUPAC name is N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide
PubChem CID176815958
Molecular FormulaC28H47NO6
Molecular Weight493.69 g/mol
Exact Mass493.34
IUPAC NameN-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCCCCOC[C@H]1O[C@@H](OC)[C@@H](N(Cc2ccccc2)C(C)=O)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C28H47NO6/c1-6-9-17-32-21-24-26(33-18-10-7-2)27(34-19-11-8-3)25(28(31-5)35-24)29(22(4)30)20-23-15-13-12-14-16-23/h12-16,24-28H,6-11,17-21H2,1-5H3/t24-,25+,26+,27-,28-/m1/s1
InChIKeyMLEFEKTYXINCAQ-QBROEMLDSA-N
XLogP4.96
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11697647
1,3,4,6-Tetra-O-acetyl-2-(N-acetylbenzamido)-2-desoxy-ss-D-glucopyranose
CID 15929736
N-[[(2S,5R,6S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 9977420
(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one
CID 14133093
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate
CID 102073006
(E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 135063082
[(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 139055418
N-Benzyl-6-deoxy-3,6-iminomethylene-1,2,3,5-O-tetraacetyl-alpha-D-1(S)-epiallofuranose
CID 139081329
N-[[(2R,5S,6R)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
CID 10362704
N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 10475223
(2R,3R,4R,5S,6R)-3-[acetyl-[(4-fluorophenyl)methyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 101700692
N-[(4-fluorophenyl)methyl]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101700693

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide?
The IUPAC name of N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide (CID 176815958) is N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide?
The canonical SMILES for N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide is CCCCOC[C@H]1O[C@@H](OC)[C@@H](N(Cc2ccccc2)C(C)=O)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide?
The InChIKey is MLEFEKTYXINCAQ-QBROEMLDSA-N. The full InChI is InChI=1S/C28H47NO6/c1-6-9-17-32-21-24-26(33-18-10-7-2)27(34-19-11-8-3)25(28(31-5)35-24)29(22(4)30)20-23-15-13-12-14-16-23/h12-16,24-28H,6-11,17-21H2,1-5H3/t24-,25+,26+,27-,28-/m1/s1.
What are the key properties of N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide?
N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide has a molecular weight of 493.69 g/mol, XLogP of 4.96, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 176815958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).