(2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide

C20H26N4O6 — CID 68503681

IUPAC(2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide
SMILESNC(=O)[C@@H](O)[C@H](O)[C@H](OCc1ccc(N)cc1)[C@@H](OCc1ccc(N)cc1)C(N)=O
InChIInChI=1S/C20H26N4O6/c21-13-5-1-11(2-6-13)9-29-17(15(25)16(26)19(23)27)18(20(24)28)30-10-12-3-7-14(22)8-4-12/h1-8,15-18,25-26H,9-10,21-22H2,(H2,23,27)(H2,24,28)/t15-,16-,17-,18+/m0/s1
InChIKeySJMMAOZJMWHWQW-XLAORIBOSA-N
MW418.45 g/mol
LogP-0.99
Rot. Bonds11

About (2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide

(2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide (PubChem CID 68503681) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide
PubChem CID68503681
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name(2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide
SMILESNC(=O)[C@@H](O)[C@H](O)[C@H](OCc1ccc(N)cc1)[C@@H](OCc1ccc(N)cc1)C(N)=O
InChIInChI=1S/C20H26N4O6/c21-13-5-1-11(2-6-13)9-29-17(15(25)16(26)19(23)27)18(20(24)28)30-10-12-3-7-14(22)8-4-12/h1-8,15-18,25-26H,9-10,21-22H2,(H2,23,27)(H2,24,28)/t15-,16-,17-,18+/m0/s1
InChIKeySJMMAOZJMWHWQW-XLAORIBOSA-N
XLogP-0.99
TPSA197.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide
CID 141004447
(3S,5R)-3-hydroxy-2,5-bis(phenylmethoxy)hexanediamide
CID 70241702
[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate
CID 132554864
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
[(2S)-2-(4-aminophenyl)-2-hydroxyethyl] carbamate
CID 175494072
(2R)-2-amino-2-phenylmethoxyacetamide
CID 129192787
3-amino-4-cyclobutyl-2-[(4-methylphenyl)methoxy]butanamide
CID 85469875
(4-aminophenyl)methyl N-propylcarbamate
CID 142910481
3-(4-aminophenyl)-2-ethoxypropane-1,1-diol
CID 143824751
N-[(4-aminophenyl)methoxy]-3-hydroxy-N-methylbutanamide
CID 156575277
(4-aminophenyl)methyl N-methyl-N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 144988687

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide?
The IUPAC name of (2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide (CID 68503681) is (2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide.
What is the SMILES notation for (2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide?
The canonical SMILES for (2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide is NC(=O)[C@@H](O)[C@H](O)[C@H](OCc1ccc(N)cc1)[C@@H](OCc1ccc(N)cc1)C(N)=O.
What is the InChIKey of (2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide?
The InChIKey is SJMMAOZJMWHWQW-XLAORIBOSA-N. The full InChI is InChI=1S/C20H26N4O6/c21-13-5-1-11(2-6-13)9-29-17(15(25)16(26)19(23)27)18(20(24)28)30-10-12-3-7-14(22)8-4-12/h1-8,15-18,25-26H,9-10,21-22H2,(H2,23,27)(H2,24,28)/t15-,16-,17-,18+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide?
(2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide has a molecular weight of 418.45 g/mol, XLogP of -0.99, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide is sourced from PubChem (CID 68503681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).