(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid

C30H35N3O3 — CID 10299808

IUPAC(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2ccccc2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H35N3O3/c1-20(2)17-30(28(35)36)18-24(25-19-31-15-16-32-25)26(21-9-7-6-8-10-21)33(30)27(34)22-11-13-23(14-12-22)29(3,4)5/h6-16,19-20,24,26H,17-18H2,1-5H3,(H,35,36)/t24-,26+,30+/m1/s1
InChIKeyWCIJZKBEXNTWDT-QVNGGLPSSA-N
MW485.63 g/mol
LogP6.01
Rot. Bonds6

About (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 10299808) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
PubChem CID10299808
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2ccccc2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H35N3O3/c1-20(2)17-30(28(35)36)18-24(25-19-31-15-16-32-25)26(21-9-7-6-8-10-21)33(30)27(34)22-11-13-23(14-12-22)29(3,4)5/h6-16,19-20,24,26H,17-18H2,1-5H3,(H,35,36)/t24-,26+,30+/m1/s1
InChIKeyWCIJZKBEXNTWDT-QVNGGLPSSA-N
XLogP6.01
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid (CID 10299808) is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2ccccc2)N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is WCIJZKBEXNTWDT-QVNGGLPSSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-20(2)17-30(28(35)36)18-24(25-19-31-15-16-32-25)26(21-9-7-6-8-10-21)33(30)27(34)22-11-13-23(14-12-22)29(3,4)5/h6-16,19-20,24,26H,17-18H2,1-5H3,(H,35,36)/t24-,26+,30+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 485.63 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-phenyl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10299808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).