(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid

C33H36N4O6S2 — CID 10746810

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCN(S(C)(=O)=O)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H36N4O6S2/c1-23-28(35-33(44-23)36-17-19-37(20-18-36)45(2,41)42)16-21-43-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/s1
InChIKeyAVAFNNKIIKKSIQ-PMERELPUSA-N
MW648.81 g/mol
LogP4.49
Rot. Bonds13

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10746810) has the molecular formula C33H36N4O6S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID10746810
Molecular FormulaC33H36N4O6S2
Molecular Weight648.81 g/mol
Exact Mass648.21
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCN(S(C)(=O)=O)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H36N4O6S2/c1-23-28(35-33(44-23)36-17-19-37(20-18-36)45(2,41)42)16-21-43-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/s1
InChIKeyAVAFNNKIIKKSIQ-PMERELPUSA-N
XLogP4.49
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.81
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10507132
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10626761
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10698305
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10723133
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10460941
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10674589
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10792302
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10840584
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 11801489
(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid
CID 10528951
2-(2-Benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 21700386
2-(2-Benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 21700401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10746810) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1sc(N2CCN(S(C)(=O)=O)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is AVAFNNKIIKKSIQ-PMERELPUSA-N. The full InChI is InChI=1S/C33H36N4O6S2/c1-23-28(35-33(44-23)36-17-19-37(20-18-36)45(2,41)42)16-21-43-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 648.81 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10746810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).