(3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

C33H37N5O5S — CID 68989492

About (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

(3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68989492) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 68989492
• Molecular Formula: C33H37N5O5S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.25
• IUPAC Name: (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(C(=O)c2ncn(C3CCCCC3(O)COCc3nccs3)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
• InChI: InChI=1S/C33H37N5O5S/c39-31(37-17-16-36(32(40)41)20-26(37)19-24-9-3-1-4-10-24)29-30(25-11-5-2-6-12-25)38(23-35-29)27-13-7-8-14-33(27,42)22-43-21-28-34-15-18-44-28/h1-6,9-12,15,18,23,26-27,42H,7-8,13-14,16-17,19-22H2,(H,40,41)/t26-,27?,33?/m1/s1
• InChIKey: MEJHSESRFLHTJW-NSAGKLRKSA-N
• XLogP: 5.12
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68989492) is (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2ncn(C3CCCCC3(O)COCc3nccs3)c2-c2ccccc2)[C@H](Cc2ccccc2)C1.

What is the InChIKey of (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is MEJHSESRFLHTJW-NSAGKLRKSA-N. The full InChI is InChI=1S/C33H37N5O5S/c39-31(37-17-16-36(32(40)41)20-26(37)19-24-9-3-1-4-10-24)29-30(25-11-5-2-6-12-25)38(23-35-29)27-13-7-8-14-33(27,42)22-43-21-28-34-15-18-44-28/h1-6,9-12,15,18,23,26-27,42H,7-8,13-14,16-17,19-22H2,(H,40,41)/t26-,27?,33?/m1/s1.

What are the key properties of (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

(3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 615.76 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68989492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).