5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid

C24H40N2O16 — CID 164764589

IUPAC5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
SMILESCCC(O)C(O)C1OC(OCC(O)C(O)C2OC(OC)(C(=O)O)CC(O)C2NC(C)=O)(C(=O)O)CC(O)C1NC(C)=O
InChIInChI=1S/C24H40N2O16/c1-5-11(29)17(33)19-16(26-10(3)28)13(31)7-24(42-19,22(37)38)40-8-14(32)18(34)20-15(25-9(2)27)12(30)6-23(39-4,41-20)21(35)36/h11-20,29-34H,5-8H2,1-4H3,(H,25,27)(H,26,28)(H,35,36)(H,37,38)
InChIKeyRISOAYBPDFKLCF-UHFFFAOYSA-N
MW612.58 g/mol
LogP-4.63
Rot. Bonds13

About 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid

5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid (PubChem CID 164764589) has the molecular formula C24H40N2O16 and a molecular weight of 612.58 g/mol. Its IUPAC name is 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
PubChem CID164764589
Molecular FormulaC24H40N2O16
Molecular Weight612.58 g/mol
Exact Mass612.24
IUPAC Name5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
SMILESCCC(O)C(O)C1OC(OCC(O)C(O)C2OC(OC)(C(=O)O)CC(O)C2NC(C)=O)(C(=O)O)CC(O)C1NC(C)=O
InChIInChI=1S/C24H40N2O16/c1-5-11(29)17(33)19-16(26-10(3)28)13(31)7-24(42-19,22(37)38)40-8-14(32)18(34)20-15(25-9(2)27)12(30)6-23(39-4,41-20)21(35)36/h11-20,29-34H,5-8H2,1-4H3,(H,25,27)(H,26,28)(H,35,36)(H,37,38)
InChIKeyRISOAYBPDFKLCF-UHFFFAOYSA-N
XLogP-4.63
TPSA291.10 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 5-4.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71287920
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 122185465
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171123385
(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 58718665
5-acetamido-2-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 5065953
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10051056
(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583547
(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583544
methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 157352520
(5R,6S)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58545360

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
The IUPAC name of 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid (CID 164764589) is 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
The canonical SMILES for 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid is CCC(O)C(O)C1OC(OCC(O)C(O)C2OC(OC)(C(=O)O)CC(O)C2NC(C)=O)(C(=O)O)CC(O)C1NC(C)=O.
What is the InChIKey of 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
The InChIKey is RISOAYBPDFKLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O16/c1-5-11(29)17(33)19-16(26-10(3)28)13(31)7-24(42-19,22(37)38)40-8-14(32)18(34)20-15(25-9(2)27)12(30)6-23(39-4,41-20)21(35)36/h11-20,29-34H,5-8H2,1-4H3,(H,25,27)(H,26,28)(H,35,36)(H,37,38).
What are the key properties of 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid has a molecular weight of 612.58 g/mol, XLogP of -4.63, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 164764589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).