(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide

C22H32N2O5 — CID 6606266

About (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide

(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide (PubChem CID 6606266) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide.

Molecular Properties

• Compound Name: (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide
• PubChem CID: 6606266
• Molecular Formula: C22H32N2O5
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.23
• IUPAC Name: (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide
• SMILES: C=CC[C@H](CC(=O)N1CCC[C@H]1CO)C(=O)N[C@H](CO)COCc1ccccc1
• InChI: InChI=1S/C22H32N2O5/c1-2-7-18(12-21(27)24-11-6-10-20(24)14-26)22(28)23-19(13-25)16-29-15-17-8-4-3-5-9-17/h2-5,8-9,18-20,25-26H,1,6-7,10-16H2,(H,23,28)/t18-,19-,20+/m1/s1
• InChIKey: JABHEBSZPNDONT-AQNXPRMDSA-N
• XLogP: 1.25
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide?

The IUPAC name of (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide (CID 6606266) is (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide.

What is the SMILES notation for (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide?

The canonical SMILES for (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide is C=CC[C@H](CC(=O)N1CCC[C@H]1CO)C(=O)N[C@H](CO)COCc1ccccc1.

What is the InChIKey of (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide?

The InChIKey is JABHEBSZPNDONT-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-2-7-18(12-21(27)24-11-6-10-20(24)14-26)22(28)23-19(13-25)16-29-15-17-8-4-3-5-9-17/h2-5,8-9,18-20,25-26H,1,6-7,10-16H2,(H,23,28)/t18-,19-,20+/m1/s1.

What are the key properties of (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide?

(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide has a molecular weight of 404.51 g/mol, XLogP of 1.25, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide is sourced from PubChem (CID 6606266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).