3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid

C26H24Cl2N4O6S — CID 10167402

IUPAC3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3cccs3)c2)C1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C26H24Cl2N4O6S/c27-15-8-19(24(36)20(28)9-15)21(11-23(34)35)31-25(37)14-7-22(33)32(13-14)17-4-1-3-16(10-17)30-26(38)29-12-18-5-2-6-39-18/h1-6,8-10,14,21,36H,7,11-13H2,(H,31,37)(H,34,35)(H2,29,30,38)
InChIKeyAPKRRSMPIKRMJP-UHFFFAOYSA-N
MW591.47 g/mol
LogP4.77
Rot. Bonds9

About 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid

3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 10167402) has the molecular formula C26H24Cl2N4O6S and a molecular weight of 591.47 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID10167402
Molecular FormulaC26H24Cl2N4O6S
Molecular Weight591.47 g/mol
Exact Mass590.08
IUPAC Name3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3cccs3)c2)C1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C26H24Cl2N4O6S/c27-15-8-19(24(36)20(28)9-15)21(11-23(34)35)31-25(37)14-7-22(33)32(13-14)17-4-1-3-16(10-17)30-26(38)29-12-18-5-2-6-39-18/h1-6,8-10,14,21,36H,7,11-13H2,(H,31,37)(H,34,35)(H2,29,30,38)
InChIKeyAPKRRSMPIKRMJP-UHFFFAOYSA-N
XLogP4.77
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.47
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-fluorophenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 22591850
3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591821
3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 22591856
3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591846
(3R)-1-(4-hydroxyphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 41468767
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 848285
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide
CID 51939029
1-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 40912799
N-[(2,4-dichlorophenyl)methyl]-1-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 166541491
3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591797
(3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 40977719
1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215180

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid (CID 10167402) is 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3cccs3)c2)C1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is APKRRSMPIKRMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O6S/c27-15-8-19(24(36)20(28)9-15)21(11-23(34)35)31-25(37)14-7-22(33)32(13-14)17-4-1-3-16(10-17)30-26(38)29-12-18-5-2-6-39-18/h1-6,8-10,14,21,36H,7,11-13H2,(H,31,37)(H,34,35)(H2,29,30,38).
What are the key properties of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 591.47 g/mol, XLogP of 4.77, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10167402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).