(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide

C22H28N2O8 — CID 91262549

IUPAC(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide
SMILESO=C(NCCc1ccc(O)cc1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C22H28N2O8/c25-15-5-1-13(2-6-15)9-11-23-21(31)19(29)17(27)18(28)20(30)22(32)24-12-10-14-3-7-16(26)8-4-14/h1-8,17-20,25-30H,9-12H2,(H,23,31)(H,24,32)/t17-,18-,19-,20+/m0/s1
InChIKeyGVCXYVRDLKIITR-LWYYNNOASA-N
MW448.47 g/mol
LogP-1.44
Rot. Bonds11

About (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide

(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide (PubChem CID 91262549) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide
PubChem CID91262549
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide
SMILESO=C(NCCc1ccc(O)cc1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C22H28N2O8/c25-15-5-1-13(2-6-15)9-11-23-21(31)19(29)17(27)18(28)20(30)22(32)24-12-10-14-3-7-16(26)8-4-14/h1-8,17-20,25-30H,9-12H2,(H,23,31)(H,24,32)/t17-,18-,19-,20+/m0/s1
InChIKeyGVCXYVRDLKIITR-LWYYNNOASA-N
XLogP-1.44
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 5-1.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide with MolForge

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]-2,3-dimethylbutanamide
CID 20759703
(2R)-2-amino-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
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(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-(2-phenylethyl)hexanamide
CID 92529727
2-chloro-N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 61239080
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylbutanamide
CID 61018971
2-(3-aminophenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 106591189
N-butyl-N'-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502974
(E)-N-[2-(4-hydroxyphenyl)ethyl]-2-methylbut-2-enamide
CID 91710848
3-amino-N-[2-(4-hydroxyphenyl)ethyl]-2-phenylpropanamide
CID 62878017
(2S)-2-(ethylsulfinylamino)-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 142091683
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylpentanamide
CID 140983186
N-[2-(4-ethylphenyl)ethyl]-2-hydroxypropanamide
CID 115140882

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide?
The IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide (CID 91262549) is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide.
What is the SMILES notation for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide?
The canonical SMILES for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide is O=C(NCCc1ccc(O)cc1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide?
The InChIKey is GVCXYVRDLKIITR-LWYYNNOASA-N. The full InChI is InChI=1S/C22H28N2O8/c25-15-5-1-13(2-6-15)9-11-23-21(31)19(29)17(27)18(28)20(30)22(32)24-12-10-14-3-7-16(26)8-4-14/h1-8,17-20,25-30H,9-12H2,(H,23,31)(H,24,32)/t17-,18-,19-,20+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide?
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide has a molecular weight of 448.47 g/mol, XLogP of -1.44, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide is sourced from PubChem (CID 91262549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).