4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid

C27H28N2O8S2 — CID 143606177

IUPAC4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CCC2CCCC2)C(=O)Nc2ncc(Oc3ccc(C(=O)O)c(C(=O)O)c3)s2)cc1
InChIInChI=1S/C27H28N2O8S2/c1-39(35,36)19-10-7-17(8-11-19)20(12-6-16-4-2-3-5-16)24(30)29-27-28-15-23(38-27)37-18-9-13-21(25(31)32)22(14-18)26(33)34/h7-11,13-16,20H,2-6,12H2,1H3,(H,31,32)(H,33,34)(H,28,29,30)/t20-/m1/s1
InChIKeyJAZROCKHCIGDGA-HXUWFJFHSA-N
MW572.66 g/mol
LogP5.43
Rot. Bonds11

About 4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid

4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid (PubChem CID 143606177) has the molecular formula C27H28N2O8S2 and a molecular weight of 572.66 g/mol. Its IUPAC name is 4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid.

Molecular Properties

Compound Name4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid
PubChem CID143606177
Molecular FormulaC27H28N2O8S2
Molecular Weight572.66 g/mol
Exact Mass572.13
IUPAC Name4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CCC2CCCC2)C(=O)Nc2ncc(Oc3ccc(C(=O)O)c(C(=O)O)c3)s2)cc1
InChIInChI=1S/C27H28N2O8S2/c1-39(35,36)19-10-7-17(8-11-19)20(12-6-16-4-2-3-5-16)24(30)29-27-28-15-23(38-27)37-18-9-13-21(25(31)32)22(14-18)26(33)34/h7-11,13-16,20H,2-6,12H2,1H3,(H,31,32)(H,33,34)(H,28,29,30)/t20-/m1/s1
InChIKeyJAZROCKHCIGDGA-HXUWFJFHSA-N
XLogP5.43
TPSA159.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid?
The IUPAC name of 4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid (CID 143606177) is 4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid.
What is the SMILES notation for 4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid?
The canonical SMILES for 4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid is CS(=O)(=O)c1ccc([C@@H](CCC2CCCC2)C(=O)Nc2ncc(Oc3ccc(C(=O)O)c(C(=O)O)c3)s2)cc1.
What is the InChIKey of 4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid?
The InChIKey is JAZROCKHCIGDGA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N2O8S2/c1-39(35,36)19-10-7-17(8-11-19)20(12-6-16-4-2-3-5-16)24(30)29-27-28-15-23(38-27)37-18-9-13-21(25(31)32)22(14-18)26(33)34/h7-11,13-16,20H,2-6,12H2,1H3,(H,31,32)(H,33,34)(H,28,29,30)/t20-/m1/s1.
What are the key properties of 4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid?
4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid has a molecular weight of 572.66 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid is sourced from PubChem (CID 143606177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).