(2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

C29H31N3O6 — CID 131726386

About (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

(2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 131726386) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
• PubChem CID: 131726386
• Molecular Formula: C29H31N3O6
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
• SMILES: CON=C1C[C@@H](C(=O)NCC(O)COc2ccc(OC)cc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
• InChI: InChI=1S/C29H31N3O6/c1-36-25-12-14-26(15-13-25)38-19-24(33)17-30-28(34)27-16-23(31-37-2)18-32(27)29(35)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-15,24,27,33H,16-19H2,1-2H3,(H,30,34)/t24?,27-/m0/s1
• InChIKey: JVPJEJIKAVFVIA-WKDCXCOVSA-N
• XLogP: 3.14
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (CID 131726386) is (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is CON=C1C[C@@H](C(=O)NCC(O)COc2ccc(OC)cc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.

What is the InChIKey of (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?

The InChIKey is JVPJEJIKAVFVIA-WKDCXCOVSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-36-25-12-14-26(15-13-25)38-19-24(33)17-30-28(34)27-16-23(31-37-2)18-32(27)29(35)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-15,24,27,33H,16-19H2,1-2H3,(H,30,34)/t24?,27-/m0/s1.

What are the key properties of (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?

(2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 131726386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).