(2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C31H34N4O4S — CID 142238307

About (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 142238307) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 142238307
• Molecular Formula: C31H34N4O4S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.23
• IUPAC Name: (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
• SMILES: COc1cc(C(O)N2[C@@H](c3nccs3)[C@@H](c3cnccn3)C[C@@]2(Cc2ccccc2)C(=O)O)ccc1C(C)(C)C
• InChI: InChI=1S/C31H34N4O4S/c1-30(2,3)23-11-10-21(16-25(23)39-4)28(36)35-26(27-34-14-15-40-27)22(24-19-32-12-13-33-24)18-31(35,29(37)38)17-20-8-6-5-7-9-20/h5-16,19,22,26,28,36H,17-18H2,1-4H3,(H,37,38)/t22-,26-,28?,31+/m1/s1
• InChIKey: NWEOJMXCJPPUKC-AONVDVCGSA-N
• XLogP: 5.53
• TPSA: 108.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 142238307) is (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is COc1cc(C(O)N2[C@@H](c3nccs3)[C@@H](c3cnccn3)C[C@@]2(Cc2ccccc2)C(=O)O)ccc1C(C)(C)C.

What is the InChIKey of (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is NWEOJMXCJPPUKC-AONVDVCGSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-30(2,3)23-11-10-21(16-25(23)39-4)28(36)35-26(27-34-14-15-40-27)22(24-19-32-12-13-33-24)18-31(35,29(37)38)17-20-8-6-5-7-9-20/h5-16,19,22,26,28,36H,17-18H2,1-4H3,(H,37,38)/t22-,26-,28?,31+/m1/s1.

What are the key properties of (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

(2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 558.70 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142238307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).