(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde

C26H46N4O3 — CID 174230348

About (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde

(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde (PubChem CID 174230348) has the molecular formula C26H46N4O3 and a molecular weight of 462.68 g/mol. Its IUPAC name is (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde
• PubChem CID: 174230348
• Molecular Formula: C26H46N4O3
• Molecular Weight: 462.68 g/mol
• Exact Mass: 462.36
• IUPAC Name: (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde
• SMILES: CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCCC3)CC2)CCN1C=O
• InChI: InChI=1S/C26H46N4O3/c1-20(2)17-23-26(33)30(16-15-29(23)19-31)24(18-21(3)4)25(32)28-13-8-22(9-14-28)7-12-27-10-5-6-11-27/h19-24H,5-18H2,1-4H3/t23-,24-/m0/s1
• InChIKey: RVMJAVPNDMGSGQ-ZEQRLZLVSA-N
• XLogP: 2.84
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.68
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde?

The IUPAC name of (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde (CID 174230348) is (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde.

What is the SMILES notation for (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde?

The canonical SMILES for (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde is CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCCC3)CC2)CCN1C=O.

What is the InChIKey of (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde?

The InChIKey is RVMJAVPNDMGSGQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H46N4O3/c1-20(2)17-23-26(33)30(16-15-29(23)19-31)24(18-21(3)4)25(32)28-13-8-22(9-14-28)7-12-27-10-5-6-11-27/h19-24H,5-18H2,1-4H3/t23-,24-/m0/s1.

What are the key properties of (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde?

(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde has a molecular weight of 462.68 g/mol, XLogP of 2.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde is sourced from PubChem (CID 174230348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).