(4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid

C38H48N2O10S2 — CID 18596150

IUPAC(4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)Oc1ccccc1C1SC[C@@H](C(=O)O)N1C(=O)CCCCCCCCCCCCC(=O)N1C(c2ccccc2OC(C)=O)SC[C@H]1C(=O)O
InChIInChI=1S/C38H48N2O10S2/c1-25(41)49-31-19-15-13-17-27(31)35-39(29(23-51-35)37(45)46)33(43)21-11-9-7-5-3-4-6-8-10-12-22-34(44)40-30(38(47)48)24-52-36(40)28-18-14-16-20-32(28)50-26(2)42/h13-20,29-30,35-36H,3-12,21-24H2,1-2H3,(H,45,46)(H,47,48)/t29-,30-,35?,36?/m0/s1
InChIKeyNDTQHAUJVXDKBQ-VWLLUFBHSA-N
MW756.94 g/mol
LogP6.97
Rot. Bonds19

About (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 18596150) has the molecular formula C38H48N2O10S2 and a molecular weight of 756.94 g/mol. Its IUPAC name is (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID18596150
Molecular FormulaC38H48N2O10S2
Molecular Weight756.94 g/mol
Exact Mass756.28
IUPAC Name(4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)Oc1ccccc1C1SC[C@@H](C(=O)O)N1C(=O)CCCCCCCCCCCCC(=O)N1C(c2ccccc2OC(C)=O)SC[C@H]1C(=O)O
InChIInChI=1S/C38H48N2O10S2/c1-25(41)49-31-19-15-13-17-27(31)35-39(29(23-51-35)37(45)46)33(43)21-11-9-7-5-3-4-6-8-10-12-22-34(44)40-30(38(47)48)24-52-36(40)28-18-14-16-20-32(28)50-26(2)42/h13-20,29-30,35-36H,3-12,21-24H2,1-2H3,(H,45,46)(H,47,48)/t29-,30-,35?,36?/m0/s1
InChIKeyNDTQHAUJVXDKBQ-VWLLUFBHSA-N
XLogP6.97
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 146861544
(4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 54573962
2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792319
propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
CID 7482440
propan-2-yl (2S,4R)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
CID 7482437
propyl (2R,4S)-2-(2-chlorophenyl)-3-hexanoyl-1,3-thiazolidine-4-carboxylate
CID 7439910
3-decanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792861
(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 88717621
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
(2S,4R)-2-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096432

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 18596150) is (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(=O)Oc1ccccc1C1SC[C@@H](C(=O)O)N1C(=O)CCCCCCCCCCCCC(=O)N1C(c2ccccc2OC(C)=O)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NDTQHAUJVXDKBQ-VWLLUFBHSA-N. The full InChI is InChI=1S/C38H48N2O10S2/c1-25(41)49-31-19-15-13-17-27(31)35-39(29(23-51-35)37(45)46)33(43)21-11-9-7-5-3-4-6-8-10-12-22-34(44)40-30(38(47)48)24-52-36(40)28-18-14-16-20-32(28)50-26(2)42/h13-20,29-30,35-36H,3-12,21-24H2,1-2H3,(H,45,46)(H,47,48)/t29-,30-,35?,36?/m0/s1.
What are the key properties of (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 756.94 g/mol, XLogP of 6.97, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 18596150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).