N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

C20H31NO10 — CID 101118600

IUPACN-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)NCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C20H31NO10/c1-27-12-8-11(9-13(28-2)19(12)29-3)4-5-15(23)21-6-7-30-20-18(26)17(25)16(24)14(10-22)31-20/h8-9,14,16-18,20,22,24-26H,4-7,10H2,1-3H3,(H,21,23)/t14-,16+,17+,18-,20-/m1/s1
InChIKeyAUJMPQAMTXKDKO-GIYWUFHFSA-N
MW445.47 g/mol
LogP-1.42
Rot. Bonds11

About N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 101118600) has the molecular formula C20H31NO10 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID101118600
Molecular FormulaC20H31NO10
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC NameN-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)NCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C20H31NO10/c1-27-12-8-11(9-13(28-2)19(12)29-3)4-5-15(23)21-6-7-30-20-18(26)17(25)16(24)14(10-22)31-20/h8-9,14,16-18,20,22,24-26H,4-7,10H2,1-3H3,(H,21,23)/t14-,16+,17+,18-,20-/m1/s1
InChIKeyAUJMPQAMTXKDKO-GIYWUFHFSA-N
XLogP-1.42
TPSA156.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 127021007
N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 101118553
(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871467
N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 43045435
2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide
CID 142610328
(2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 135337844
16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
CID 102511617
methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate
CID 101220012
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728
N-[[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 67847950
N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 102380102
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 101118600) is N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(CCC(=O)NCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC.
What is the InChIKey of N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is AUJMPQAMTXKDKO-GIYWUFHFSA-N. The full InChI is InChI=1S/C20H31NO10/c1-27-12-8-11(9-13(28-2)19(12)29-3)4-5-15(23)21-6-7-30-20-18(26)17(25)16(24)14(10-22)31-20/h8-9,14,16-18,20,22,24-26H,4-7,10H2,1-3H3,(H,21,23)/t14-,16+,17+,18-,20-/m1/s1.
What are the key properties of N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 445.47 g/mol, XLogP of -1.42, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 101118600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).