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

C27H29ClN2O9 — CID 102601246

IUPAC3-[(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
SMILESCOc1cc(NC(=O)c2cc3ccccc3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c(OC)cc1Cl
InChIInChI=1S/C27H29ClN2O9/c1-13(32)29-23-25(34)24(33)22(12-31)39-27(23)38-19-9-15-7-5-4-6-14(15)8-16(19)26(35)30-18-11-20(36-2)17(28)10-21(18)37-3/h4-11,22-25,27,31,33-34H,12H2,1-3H3,(H,29,32)(H,30,35)/t22-,23-,24-,25-,27-/m1/s1
InChIKeyUWGJLLFYDFYXJP-CXTGUETESA-N
MW560.99 g/mol
LogP2.09
Rot. Bonds8

About 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

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 (PubChem CID 102601246) has the molecular formula C27H29ClN2O9 and a molecular weight of 560.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID102601246
Molecular FormulaC27H29ClN2O9
Molecular Weight560.99 g/mol
Exact Mass560.16
IUPAC Name3-[(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
SMILESCOc1cc(NC(=O)c2cc3ccccc3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c(OC)cc1Cl
InChIInChI=1S/C27H29ClN2O9/c1-13(32)29-23-25(34)24(33)22(12-31)39-27(23)38-19-9-15-7-5-4-6-14(15)8-16(19)26(35)30-18-11-20(36-2)17(28)10-21(18)37-3/h4-11,22-25,27,31,33-34H,12H2,1-3H3,(H,29,32)(H,30,35)/t22-,23-,24-,25-,27-/m1/s1
InChIKeyUWGJLLFYDFYXJP-CXTGUETESA-N
XLogP2.09
TPSA155.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.99
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349
methyl 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 124746872
methyl 2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 11888746
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129361554
7-bromo-N-(2-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxamide
CID 3524093
N-[(2S,3R,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435534

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(NC(=O)c2cc3ccccc3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c(OC)cc1Cl.
What is the InChIKey of 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?
The InChIKey is UWGJLLFYDFYXJP-CXTGUETESA-N. The full InChI is InChI=1S/C27H29ClN2O9/c1-13(32)29-23-25(34)24(33)22(12-31)39-27(23)38-19-9-15-7-5-4-6-14(15)8-16(19)26(35)30-18-11-20(36-2)17(28)10-21(18)37-3/h4-11,22-25,27,31,33-34H,12H2,1-3H3,(H,29,32)(H,30,35)/t22-,23-,24-,25-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 560.99 g/mol, XLogP of 2.09, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102601246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).