(2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid

C35H34N4O6S — CID 54243091

IUPAC(2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid
SMILESCCC(CNC(=O)c1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)N[C@@H](CO)C(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C35H34N4O6S/c1-2-22(23-7-4-3-5-8-23)19-37-33(42)26-12-10-25(11-13-26)32-31(39-34(46-32)28-9-6-18-36-28)24-14-16-27(17-15-24)45-21-30(41)38-29(20-40)35(43)44/h3-18,22,29,36,40H,2,19-21H2,1H3,(H,37,42)(H,38,41)(H,43,44)/t22?,29-/m0/s1
InChIKeyQRJNPLFQZOINAE-JKDDQTOVSA-N
MW638.75 g/mol
LogP5.34
Rot. Bonds14

About (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid (PubChem CID 54243091) has the molecular formula C35H34N4O6S and a molecular weight of 638.75 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid
PubChem CID54243091
Molecular FormulaC35H34N4O6S
Molecular Weight638.75 g/mol
Exact Mass638.22
IUPAC Name(2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid
SMILESCCC(CNC(=O)c1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)N[C@@H](CO)C(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C35H34N4O6S/c1-2-22(23-7-4-3-5-8-23)19-37-33(42)26-12-10-25(11-13-26)32-31(39-34(46-32)28-9-6-18-36-28)24-14-16-27(17-15-24)45-21-30(41)38-29(20-40)35(43)44/h3-18,22,29,36,40H,2,19-21H2,1H3,(H,37,42)(H,38,41)(H,43,44)/t22?,29-/m0/s1
InChIKeyQRJNPLFQZOINAE-JKDDQTOVSA-N
XLogP5.34
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 70208846
2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid
CID 70208781
4-ethoxy-N-(2-phenylbutyl)benzamide
CID 17462842
4-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid
CID 70208945
N-(2-phenylbutyl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 55607000
4-methyl-N-(2-phenylbutyl)benzamide
CID 52988708
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(1R)-1-phenylethyl]acetamide
CID 7919365
(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid
CID 121454841
2-(4-methoxyphenoxy)-N-(1-phenylpropyl)acetamide
CID 17328005
2-[2-ethoxy-4-(2-phenylbutylcarbamoyl)phenoxy]acetic acid
CID 119179703
N-(1-phenylethyl)-4-[[2-(4-phenylphenoxy)acetyl]amino]benzamide
CID 43887555
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid (CID 54243091) is (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid is CCC(CNC(=O)c1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)N[C@@H](CO)C(=O)O)cc2)cc1)c1ccccc1.
What is the InChIKey of (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid?
The InChIKey is QRJNPLFQZOINAE-JKDDQTOVSA-N. The full InChI is InChI=1S/C35H34N4O6S/c1-2-22(23-7-4-3-5-8-23)19-37-33(42)26-12-10-25(11-13-26)32-31(39-34(46-32)28-9-6-18-36-28)24-14-16-27(17-15-24)45-21-30(41)38-29(20-40)35(43)44/h3-18,22,29,36,40H,2,19-21H2,1H3,(H,37,42)(H,38,41)(H,43,44)/t22?,29-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid has a molecular weight of 638.75 g/mol, XLogP of 5.34, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[2-[4-[5-[4-(2-phenylbutylcarbamoyl)phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 54243091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).