(2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid

C25H34N2O8S3 — CID 121306530

IUPAC(2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid
SMILESCCSCCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C[C@H](O)CNC(=O)c2ccc(-c3cccs3)s2)O1
InChIInChI=1S/C25H34N2O8S3/c1-3-36-10-5-9-34-25(24(32)33)13-17(30)22(27-15(2)28)18(35-25)12-16(29)14-26-23(31)21-8-7-20(38-21)19-6-4-11-37-19/h4,6-8,11,16-18,22,29-30H,3,5,9-10,12-14H2,1-2H3,(H,26,31)(H,27,28)(H,32,33)/t16-,17-,18-,22+,25+/m0/s1
InChIKeyCFDJSDLYXILCJI-USNLYPJFSA-N
MW586.75 g/mol
LogP2.55
Rot. Bonds14

About (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid

(2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid (PubChem CID 121306530) has the molecular formula C25H34N2O8S3 and a molecular weight of 586.75 g/mol. Its IUPAC name is (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid
PubChem CID121306530
Molecular FormulaC25H34N2O8S3
Molecular Weight586.75 g/mol
Exact Mass586.15
IUPAC Name(2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid
SMILESCCSCCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C[C@H](O)CNC(=O)c2ccc(-c3cccs3)s2)O1
InChIInChI=1S/C25H34N2O8S3/c1-3-36-10-5-9-34-25(24(32)33)13-17(30)22(27-15(2)28)18(35-25)12-16(29)14-26-23(31)21-8-7-20(38-21)19-6-4-11-37-19/h4,6-8,11,16-18,22,29-30H,3,5,9-10,12-14H2,1-2H3,(H,26,31)(H,27,28)(H,32,33)/t16-,17-,18-,22+,25+/m0/s1
InChIKeyCFDJSDLYXILCJI-USNLYPJFSA-N
XLogP2.55
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.75
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid (CID 121306530) is (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid is CCSCCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C[C@H](O)CNC(=O)c2ccc(-c3cccs3)s2)O1.
What is the InChIKey of (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid?
The InChIKey is CFDJSDLYXILCJI-USNLYPJFSA-N. The full InChI is InChI=1S/C25H34N2O8S3/c1-3-36-10-5-9-34-25(24(32)33)13-17(30)22(27-15(2)28)18(35-25)12-16(29)14-26-23(31)21-8-7-20(38-21)19-6-4-11-37-19/h4,6-8,11,16-18,22,29-30H,3,5,9-10,12-14H2,1-2H3,(H,26,31)(H,27,28)(H,32,33)/t16-,17-,18-,22+,25+/m0/s1.
What are the key properties of (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid?
(2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid has a molecular weight of 586.75 g/mol, XLogP of 2.55, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6S)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(2S)-2-hydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]oxane-2-carboxylic acid is sourced from PubChem (CID 121306530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).