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

C20H31NO9 — CID 127021007

IUPACN-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)NCC[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C20H31NO9/c1-27-13-8-11(9-14(28-2)20(13)29-3)4-5-16(23)21-7-6-12-17(24)19(26)18(25)15(10-22)30-12/h8-9,12,15,17-19,22,24-26H,4-7,10H2,1-3H3,(H,21,23)/t12-,15-,17+,18+,19-/m1/s1
InChIKeyHNTCFGSAUBSBSE-LCSDLDFTSA-N
MW429.47 g/mol
LogP-1.01
Rot. Bonds10

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

N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 127021007) has the molecular formula C20H31NO9 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID127021007
Molecular FormulaC20H31NO9
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC NameN-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)NCC[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C20H31NO9/c1-27-13-8-11(9-14(28-2)20(13)29-3)4-5-16(23)21-7-6-12-17(24)19(26)18(25)15(10-22)30-12/h8-9,12,15,17-19,22,24-26H,4-7,10H2,1-3H3,(H,21,23)/t12-,15-,17+,18+,19-/m1/s1
InChIKeyHNTCFGSAUBSBSE-LCSDLDFTSA-N
XLogP-1.01
TPSA146.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 101118553
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728
N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 43045435
N-[3-(methylamino)propyl]-3-(3,4,5-trimethoxyphenyl)propanamide;hydrochloride
CID 119430660
(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-[[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 67847950
N-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]butanamide
CID 15341354
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871480
N-[2-(benzylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55726601
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108538155

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 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) is N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(CCC(=O)NCC[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,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is HNTCFGSAUBSBSE-LCSDLDFTSA-N. The full InChI is InChI=1S/C20H31NO9/c1-27-13-8-11(9-14(28-2)20(13)29-3)4-5-16(23)21-7-6-12-17(24)19(26)18(25)15(10-22)30-12/h8-9,12,15,17-19,22,24-26H,4-7,10H2,1-3H3,(H,21,23)/t12-,15-,17+,18+,19-/m1/s1.
What are the key properties of N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 429.47 g/mol, XLogP of -1.01, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 127021007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).