3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

C47H45ClN6O8 — CID 144504605

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCOc1cc(-n2ccnc2C)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C.Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1O
InChIInChI=1S/C26H26N4O4.C21H19ClN2O4/c1-16-14-18(26(27)33)4-9-22(16)30-19(7-11-25(31)32)6-10-23(30)21-8-5-20(15-24(21)34-3)29-13-12-28-17(29)2;1-12-10-13(21(23)28)2-7-17(12)24-15(5-9-20(26)27)4-8-18(24)16-6-3-14(22)11-19(16)25/h4-6,8-10,12-15H,7,11H2,1-3H3,(H2,27,33)(H,31,32);2-4,6-8,10-11,25H,5,9H2,1H3,(H2,23,28)(H,26,27)
InChIKeyPZEPVVKWSNIOKC-UHFFFAOYSA-N
MW857.36 g/mol
LogP8.00
Rot. Bonds14

About 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 144504605) has the molecular formula C47H45ClN6O8 and a molecular weight of 857.36 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID144504605
Molecular FormulaC47H45ClN6O8
Molecular Weight857.36 g/mol
Exact Mass856.30
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCOc1cc(-n2ccnc2C)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C.Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1O
InChIInChI=1S/C26H26N4O4.C21H19ClN2O4/c1-16-14-18(26(27)33)4-9-22(16)30-19(7-11-25(31)32)6-10-23(30)21-8-5-20(15-24(21)34-3)29-13-12-28-17(29)2;1-12-10-13(21(23)28)2-7-17(12)24-15(5-9-20(26)27)4-8-18(24)16-6-3-14(22)11-19(16)25/h4-6,8-10,12-15H,7,11H2,1-3H3,(H2,27,33)(H,31,32);2-4,6-8,10-11,25H,5,9H2,1H3,(H2,23,28)(H,26,27)
InChIKeyPZEPVVKWSNIOKC-UHFFFAOYSA-N
XLogP8.00
TPSA217.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.36
LogP ≤ 58.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid with MolForge

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Related Compounds

3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174416
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 58305736
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 89351118
4-[2-[2-Methoxy-4-(2-methylimidazol-1-yl)phenyl]-5-propylpyrrol-1-yl]-3-methylbenzamide
CID 151527615
2-[4-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methylimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-2-yl]pyridine-4-carboxylic acid;methyl 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-2-yl]pyridine-4-carboxylate
CID 160937987
3-[1-[2-(Aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 174650629

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 144504605) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is COc1cc(-n2ccnc2C)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C.Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1O.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is PZEPVVKWSNIOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4.C21H19ClN2O4/c1-16-14-18(26(27)33)4-9-22(16)30-19(7-11-25(31)32)6-10-23(30)21-8-5-20(15-24(21)34-3)29-13-12-28-17(29)2;1-12-10-13(21(23)28)2-7-17(12)24-15(5-9-20(26)27)4-8-18(24)16-6-3-14(22)11-19(16)25/h4-6,8-10,12-15H,7,11H2,1-3H3,(H2,27,33)(H,31,32);2-4,6-8,10-11,25H,5,9H2,1H3,(H2,23,28)(H,26,27).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 857.36 g/mol, XLogP of 8.00, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-hydroxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 144504605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).