(5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C31H34N4O3S — CID 69355790

IUPAC(5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(c2cnc3ccccc3n2)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H34N4O3S/c1-19(2)16-31(29(37)38)17-22(25-18-33-23-8-6-7-9-24(23)34-25)26(27-32-14-15-39-27)35(31)28(36)20-10-12-21(13-11-20)30(3,4)5/h6-15,18-19,22,26H,16-17H2,1-5H3,(H,37,38)/t22?,26-,31?/m1/s1
InChIKeyJXUUGGXAMPXXIL-NEHMGXKBSA-N
MW542.71 g/mol
LogP6.62
Rot. Bonds6

About (5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 69355790) has the molecular formula C31H34N4O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is (5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID69355790
Molecular FormulaC31H34N4O3S
Molecular Weight542.71 g/mol
Exact Mass542.24
IUPAC Name(5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(c2cnc3ccccc3n2)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H34N4O3S/c1-19(2)16-31(29(37)38)17-22(25-18-33-23-8-6-7-9-24(23)34-25)26(27-32-14-15-39-27)35(31)28(36)20-10-12-21(13-11-20)30(3,4)5/h6-15,18-19,22,26H,16-17H2,1-5H3,(H,37,38)/t22?,26-,31?/m1/s1
InChIKeyJXUUGGXAMPXXIL-NEHMGXKBSA-N
XLogP6.62
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 69355790) is (5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is CC(C)CC1(C(=O)O)CC(c2cnc3ccccc3n2)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is JXUUGGXAMPXXIL-NEHMGXKBSA-N. The full InChI is InChI=1S/C31H34N4O3S/c1-19(2)16-31(29(37)38)17-22(25-18-33-23-8-6-7-9-24(23)34-25)26(27-32-14-15-39-27)35(31)28(36)20-10-12-21(13-11-20)30(3,4)5/h6-15,18-19,22,26H,16-17H2,1-5H3,(H,37,38)/t22?,26-,31?/m1/s1.
What are the key properties of (5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 542.71 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69355790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).