[(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride

C30H35ClFN3O5S2 — CID 122522052

IUPAC[(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.Cl
InChIInChI=1S/C30H34FN3O5S2.ClH/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21;/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35);1H/t26-,27-,29-;/m0./s1
InChIKeyBKHLLRSGQHTVMA-VFGMFICWSA-N
MW636.21 g/mol
LogP4.75
Rot. Bonds11

About [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride

[(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 122522052) has the molecular formula C30H35ClFN3O5S2 and a molecular weight of 636.21 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID122522052
Molecular FormulaC30H35ClFN3O5S2
Molecular Weight636.21 g/mol
Exact Mass635.17
IUPAC Name[(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.Cl
InChIInChI=1S/C30H34FN3O5S2.ClH/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21;/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35);1H/t26-,27-,29-;/m0./s1
InChIKeyBKHLLRSGQHTVMA-VFGMFICWSA-N
XLogP4.75
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.21
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride with MolForge

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Related Compounds

Ebopiprant
CID 122522051
(2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 10217804
(2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide
CID 10128721
(2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 10174668
(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide
CID 10175039
(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide
CID 10175040
3-([1,1'-biphenyl]-4-ylsulfonyl)-N-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidine-2-carboxamide
CID 10238721
(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1,3-thiazolidine-2-carboxamide
CID 10289129
(2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 10289374
(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(1-methylpiperidin-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide
CID 57485936
(3S)-3-(2,6-difluorophenyl)-3-[({(2S)-3-[(2'-fluorobiphenyl-4-yl)sulfonyl]-1,3-thiazolidin-2-yl}carbonyl)amino]propyl L-valinate
CID 57829572
N-[1-(2-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 60036758

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 122522052) is [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.Cl.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is BKHLLRSGQHTVMA-VFGMFICWSA-N. The full InChI is InChI=1S/C30H34FN3O5S2.ClH/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21;/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35);1H/t26-,27-,29-;/m0./s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
[(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 636.21 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 122522052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).