(2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid

C30H36N4O6 — CID 10347489

About (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid

(2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid (PubChem CID 10347489) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid
• PubChem CID: 10347489
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(OCc3ccccc3)cc2)CC1
• InChI: InChI=1S/C30H36N4O6/c35-26(19-21-6-8-24(9-7-21)40-20-23-4-2-1-3-5-23)32-14-16-33(17-15-32)30(39)34-27(29(37)38)25(28(34)36)18-22-10-12-31-13-11-22/h1-9,22,25,27,31H,10-20H2,(H,37,38)/t25-,27+/m1/s1
• InChIKey: FYVVIEIXYWNGDL-VPUSJEBWSA-N
• XLogP: 2.37
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid (CID 10347489) is (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(OCc3ccccc3)cc2)CC1.

What is the InChIKey of (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid?

The InChIKey is FYVVIEIXYWNGDL-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H36N4O6/c35-26(19-21-6-8-24(9-7-21)40-20-23-4-2-1-3-5-23)32-14-16-33(17-15-32)30(39)34-27(29(37)38)25(28(34)36)18-22-10-12-31-13-11-22/h1-9,22,25,27,31H,10-20H2,(H,37,38)/t25-,27+/m1/s1.

What are the key properties of (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid?

(2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid has a molecular weight of 548.64 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-4-oxo-1-[4-[2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carbonyl]-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 10347489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).