5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

C31H30FN3O5S — CID 23818683

IUPAC5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)Nc3ccc(F)cc3)C2c2ccc(N(C)C)cc2)o1
InChIInChI=1S/C31H30FN3O5S/c1-17-15-16-41-29(17)25-24(28(36)23-14-5-18(2)40-23)26(19-6-12-22(13-7-19)34(3)4)35(27(25)30(37)38)31(39)33-21-10-8-20(32)9-11-21/h5-16,24-27H,1-4H3,(H,33,39)(H,37,38)
InChIKeyGDPCXVDVHPKNBQ-UHFFFAOYSA-N
MW575.66 g/mol
LogP6.49
Rot. Bonds7

About 5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23818683) has the molecular formula C31H30FN3O5S and a molecular weight of 575.66 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23818683
Molecular FormulaC31H30FN3O5S
Molecular Weight575.66 g/mol
Exact Mass575.19
IUPAC Name5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)Nc3ccc(F)cc3)C2c2ccc(N(C)C)cc2)o1
InChIInChI=1S/C31H30FN3O5S/c1-17-15-16-41-29(17)25-24(28(36)23-14-5-18(2)40-23)26(19-6-12-22(13-7-19)34(3)4)35(27(25)30(37)38)31(39)33-21-10-8-20(32)9-11-21/h5-16,24-27H,1-4H3,(H,33,39)(H,37,38)
InChIKeyGDPCXVDVHPKNBQ-UHFFFAOYSA-N
XLogP6.49
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23818683) is 5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)Nc3ccc(F)cc3)C2c2ccc(N(C)C)cc2)o1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is GDPCXVDVHPKNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5S/c1-17-15-16-41-29(17)25-24(28(36)23-14-5-18(2)40-23)26(19-6-12-22(13-7-19)34(3)4)35(27(25)30(37)38)31(39)33-21-10-8-20(32)9-11-21/h5-16,24-27H,1-4H3,(H,33,39)(H,37,38).
What are the key properties of 5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 575.66 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23818683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).