(2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C26H30N4O4S — CID 69399231

IUPAC(2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESC=Cc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](CO)C[C@@]2(Cn2cccn2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C26H30N4O4S/c1-5-17-13-18(7-8-20(17)25(2,3)4)23(32)30-21(22-27-10-12-35-22)19(15-31)14-26(30,24(33)34)16-29-11-6-9-28-29/h5-13,19,21,31H,1,14-16H2,2-4H3,(H,33,34)/t19-,21-,26-/m1/s1
InChIKeyOGLJILQGFOHBAF-NYUJMHJJSA-N
MW494.62 g/mol
LogP4.00
Rot. Bonds7

About (2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 69399231) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is (2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID69399231
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name(2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESC=Cc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](CO)C[C@@]2(Cn2cccn2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C26H30N4O4S/c1-5-17-13-18(7-8-20(17)25(2,3)4)23(32)30-21(22-27-10-12-35-22)19(15-31)14-26(30,24(33)34)16-29-11-6-9-28-29/h5-13,19,21,31H,1,14-16H2,2-4H3,(H,33,34)/t19-,21-,26-/m1/s1
InChIKeyOGLJILQGFOHBAF-NYUJMHJJSA-N
XLogP4.00
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 69399231) is (2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is C=Cc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](CO)C[C@@]2(Cn2cccn2)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of (2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is OGLJILQGFOHBAF-NYUJMHJJSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-5-17-13-18(7-8-20(17)25(2,3)4)23(32)30-21(22-27-10-12-35-22)19(15-31)14-26(30,24(33)34)16-29-11-6-9-28-29/h5-13,19,21,31H,1,14-16H2,2-4H3,(H,33,34)/t19-,21-,26-/m1/s1.
What are the key properties of (2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 494.62 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-1-(4-tert-butyl-3-ethenylbenzoyl)-4-(hydroxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69399231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).