(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

C29H34N4O3 — CID 58934037

IUPAC(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2cccnc2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H34N4O3/c1-19(2)15-29(27(35)36)16-23(24-18-31-13-14-32-24)25(21-7-6-12-30-17-21)33(29)26(34)20-8-10-22(11-9-20)28(3,4)5/h6-14,17-19,23,25H,15-16H2,1-5H3,(H,35,36)/t23-,25+,29+/m1/s1
InChIKeyMSVRJQUHGZSLKB-APJNYFBKSA-N
MW486.62 g/mol
LogP5.41
Rot. Bonds6

About (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (PubChem CID 58934037) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
PubChem CID58934037
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2cccnc2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H34N4O3/c1-19(2)15-29(27(35)36)16-23(24-18-31-13-14-32-24)25(21-7-6-12-30-17-21)33(29)26(34)20-8-10-22(11-9-20)28(3,4)5/h6-14,17-19,23,25H,15-16H2,1-5H3,(H,35,36)/t23-,25+,29+/m1/s1
InChIKeyMSVRJQUHGZSLKB-APJNYFBKSA-N
XLogP5.41
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (CID 58934037) is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2cccnc2)N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The InChIKey is MSVRJQUHGZSLKB-APJNYFBKSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-19(2)15-29(27(35)36)16-23(24-18-31-13-14-32-24)25(21-7-6-12-30-17-21)33(29)26(34)20-8-10-22(11-9-20)28(3,4)5/h6-14,17-19,23,25H,15-16H2,1-5H3,(H,35,36)/t23-,25+,29+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid has a molecular weight of 486.62 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58934037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).