2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid

C23H32N2O13 — CID 170434751

IUPAC2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid
SMILESCC(=O)N[C@H]1[C@H](OCCCCC(=O)ON2C(=O)CCC2=O)O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C23H32N2O13/c1-12(26)24-22-15(10-20(32)33)14(9-19(30)31)16(11-36-13(2)27)37-23(22)35-8-4-3-5-21(34)38-25-17(28)6-7-18(25)29/h14-16,22-23H,3-11H2,1-2H3,(H,24,26)(H,30,31)(H,32,33)/t14-,15-,16+,22-,23-/m1/s1
InChIKeyZLSQXKRFVNBWBD-IWYGSNJYSA-N
MW544.51 g/mol
LogP-0.25
Rot. Bonds14

About 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid

2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid (PubChem CID 170434751) has the molecular formula C23H32N2O13 and a molecular weight of 544.51 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid
PubChem CID170434751
Molecular FormulaC23H32N2O13
Molecular Weight544.51 g/mol
Exact Mass544.19
IUPAC Name2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid
SMILESCC(=O)N[C@H]1[C@H](OCCCCC(=O)ON2C(=O)CCC2=O)O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C23H32N2O13/c1-12(26)24-22-15(10-20(32)33)14(9-19(30)31)16(11-36-13(2)27)37-23(22)35-8-4-3-5-21(34)38-25-17(28)6-7-18(25)29/h14-16,22-23H,3-11H2,1-2H3,(H,24,26)(H,30,31)(H,32,33)/t14-,15-,16+,22-,23-/m1/s1
InChIKeyZLSQXKRFVNBWBD-IWYGSNJYSA-N
XLogP-0.25
TPSA212.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane
CID 160740893
ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate
CID 70583222
4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]oxan-2-yl]methyl acetate
CID 27059077
(2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate
CID 10674666
4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
CID 12010371
[5-acetamido-3,4-diacetyloxy-6-(6,6-dimethyl-5-oxoheptoxy)oxan-2-yl]methyl acetate
CID 170271257
(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate
CID 162774406
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101470519
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
(2,5-dioxopyrrolidin-1-yl) 6-oxo-9-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoate
CID 149182325

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid (CID 170434751) is 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid is CC(=O)N[C@H]1[C@H](OCCCCC(=O)ON2C(=O)CCC2=O)O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid?
The InChIKey is ZLSQXKRFVNBWBD-IWYGSNJYSA-N. The full InChI is InChI=1S/C23H32N2O13/c1-12(26)24-22-15(10-20(32)33)14(9-19(30)31)16(11-36-13(2)27)37-23(22)35-8-4-3-5-21(34)38-25-17(28)6-7-18(25)29/h14-16,22-23H,3-11H2,1-2H3,(H,24,26)(H,30,31)(H,32,33)/t14-,15-,16+,22-,23-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid?
2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid has a molecular weight of 544.51 g/mol, XLogP of -0.25, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-4-(carboxymethyl)-6-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]oxan-3-yl]acetic acid is sourced from PubChem (CID 170434751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).