5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

C30H30N2O5S — CID 23767452

IUPAC5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)C3CCCC3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C30H30N2O5S/c1-17-14-15-38-27(17)24-23(26(33)22-13-8-18(2)37-22)25(20-11-9-19(16-31)10-12-20)32(30(24,3)29(35)36)28(34)21-6-4-5-7-21/h8-15,21,23-25H,4-7H2,1-3H3,(H,35,36)
InChIKeyRPEORSMNTYXVEO-UHFFFAOYSA-N
MW530.65 g/mol
LogP6.03
Rot. Bonds6

About 5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23767452) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23767452
Molecular FormulaC30H30N2O5S
Molecular Weight530.65 g/mol
Exact Mass530.19
IUPAC Name5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)C3CCCC3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C30H30N2O5S/c1-17-14-15-38-27(17)24-23(26(33)22-13-8-18(2)37-22)25(20-11-9-19(16-31)10-12-20)32(30(24,3)29(35)36)28(34)21-6-4-5-7-21/h8-15,21,23-25H,4-7H2,1-3H3,(H,35,36)
InChIKeyRPEORSMNTYXVEO-UHFFFAOYSA-N
XLogP6.03
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23767452) is 5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)C3CCCC3)C(C)(C(=O)O)C2c2sccc2C)o1.
What is the InChIKey of 5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is RPEORSMNTYXVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-17-14-15-38-27(17)24-23(26(33)22-13-8-18(2)37-22)25(20-11-9-19(16-31)10-12-20)32(30(24,3)29(35)36)28(34)21-6-4-5-7-21/h8-15,21,23-25H,4-7H2,1-3H3,(H,35,36).
What are the key properties of 5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 530.65 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-1-(cyclopentanecarbonyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23767452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).