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

C36H39N3O3 — CID 10166527

IUPAC(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2cccc(-c3ccccc3)c2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H39N3O3/c1-24(2)21-36(34(41)42)22-30(31-23-37-18-19-38-31)32(28-13-9-12-27(20-28)25-10-7-6-8-11-25)39(36)33(40)26-14-16-29(17-15-26)35(3,4)5/h6-20,23-24,30,32H,21-22H2,1-5H3,(H,41,42)/t30-,32+,36+/m1/s1
InChIKeyGNSGYACMPIKXRD-UQEHLFEPSA-N
MW561.73 g/mol
LogP7.68
Rot. Bonds7

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

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 10166527) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
PubChem CID10166527
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC Name(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2cccc(-c3ccccc3)c2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H39N3O3/c1-24(2)21-36(34(41)42)22-30(31-23-37-18-19-38-31)32(28-13-9-12-27(20-28)25-10-7-6-8-11-25)39(36)33(40)26-14-16-29(17-15-26)35(3,4)5/h6-20,23-24,30,32H,21-22H2,1-5H3,(H,41,42)/t30-,32+,36+/m1/s1
InChIKeyGNSGYACMPIKXRD-UQEHLFEPSA-N
XLogP7.68
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 57.68
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-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid (CID 10166527) is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2cccc(-c3ccccc3)c2)N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is GNSGYACMPIKXRD-UQEHLFEPSA-N. The full InChI is InChI=1S/C36H39N3O3/c1-24(2)21-36(34(41)42)22-30(31-23-37-18-19-38-31)32(28-13-9-12-27(20-28)25-10-7-6-8-11-25)39(36)33(40)26-14-16-29(17-15-26)35(3,4)5/h6-20,23-24,30,32H,21-22H2,1-5H3,(H,41,42)/t30-,32+,36+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 561.73 g/mol, XLogP of 7.68, 7 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-(3-phenylphenyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10166527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).