3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide

C26H27BrN2O8 — CID 98046988

IUPAC3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C26H27BrN2O8/c1-13(31)28-22-24(33)23(32)21(12-30)37-26(22)36-20-11-14-7-8-16(27)9-15(14)10-17(20)25(34)29-18-5-3-4-6-19(18)35-2/h3-11,21-24,26,30,32-33H,12H2,1-2H3,(H,28,31)(H,29,34)/t21-,22+,23-,24-,26+/m0/s1
InChIKeyDMLKUPXKUQREOC-AOYLRGCGSA-N
MW575.41 g/mol
LogP2.19
Rot. Bonds7

About 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide

3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide (PubChem CID 98046988) has the molecular formula C26H27BrN2O8 and a molecular weight of 575.41 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide
PubChem CID98046988
Molecular FormulaC26H27BrN2O8
Molecular Weight575.41 g/mol
Exact Mass574.10
IUPAC Name3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C26H27BrN2O8/c1-13(31)28-22-24(33)23(32)21(12-30)37-26(22)36-20-11-14-7-8-16(27)9-15(14)10-17(20)25(34)29-18-5-3-4-6-19(18)35-2/h3-11,21-24,26,30,32-33H,12H2,1-2H3,(H,28,31)(H,29,34)/t21-,22+,23-,24-,26+/m0/s1
InChIKeyDMLKUPXKUQREOC-AOYLRGCGSA-N
XLogP2.19
TPSA146.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.41
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide with MolForge

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Related Compounds

3-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 125463012
3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-[2-(trideuteriomethoxy)phenyl]naphthalene-2-carboxamide
CID 169444594
7-bromo-N-(2-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxamide
CID 3524093
3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 102601246
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate
CID 51386880
2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129361554
2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129360153

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide?
The IUPAC name of 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide (CID 98046988) is 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide?
The canonical SMILES for 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide is COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O.
What is the InChIKey of 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide?
The InChIKey is DMLKUPXKUQREOC-AOYLRGCGSA-N. The full InChI is InChI=1S/C26H27BrN2O8/c1-13(31)28-22-24(33)23(32)21(12-30)37-26(22)36-20-11-14-7-8-16(27)9-15(14)10-17(20)25(34)29-18-5-3-4-6-19(18)35-2/h3-11,21-24,26,30,32-33H,12H2,1-2H3,(H,28,31)(H,29,34)/t21-,22+,23-,24-,26+/m0/s1.
What are the key properties of 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide?
3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide has a molecular weight of 575.41 g/mol, XLogP of 2.19, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 98046988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).