(2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide

C28H30N4O6 — CID 10142659

About (2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide

(2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 10142659) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
• PubChem CID: 10142659
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: (2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
• SMILES: CO/N=C1/C[C@@H](C(=O)NCC(O)COc2ccc(OC)cc2)N(C(=O)c2ccc(-c3cccnc3)cc2)C1
• InChI: InChI=1S/C28H30N4O6/c1-36-24-9-11-25(12-10-24)38-18-23(33)16-30-27(34)26-14-22(31-37-2)17-32(26)28(35)20-7-5-19(6-8-20)21-4-3-13-29-15-21/h3-13,15,23,26,33H,14,16-18H2,1-2H3,(H,30,34)/b31-22-/t23?,26-/m0/s1
• InChIKey: IJWQJDQXKIQXIH-KCWRRWBXSA-N
• XLogP: 2.53
• TPSA: 122.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide (CID 10142659) is (2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide is CO/N=C1/C[C@@H](C(=O)NCC(O)COc2ccc(OC)cc2)N(C(=O)c2ccc(-c3cccnc3)cc2)C1.

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

The InChIKey is IJWQJDQXKIQXIH-KCWRRWBXSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-36-24-9-11-25(12-10-24)38-18-23(33)16-30-27(34)26-14-22(31-37-2)17-32(26)28(35)20-7-5-19(6-8-20)21-4-3-13-29-15-21/h3-13,15,23,26,33H,14,16-18H2,1-2H3,(H,30,34)/b31-22-/t23?,26-/m0/s1.

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

(2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4Z)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10142659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).