(2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide

C28H29N3O6 — CID 10164145

About (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide

(2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 10164145) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 10164145
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
• SMILES: CO/N=C1/C[C@@H](C(=O)NCC(O)c2ccc(O)cc2)N(C(=O)c2ccc(-c3ccccc3OC)cc2)C1
• InChI: InChI=1S/C28H29N3O6/c1-36-26-6-4-3-5-23(26)18-7-9-20(10-8-18)28(35)31-17-21(30-37-2)15-24(31)27(34)29-16-25(33)19-11-13-22(32)14-12-19/h3-14,24-25,32-33H,15-17H2,1-2H3,(H,29,34)/b30-21-/t24-,25?/m0/s1
• InChIKey: PILBJJQELKVQHB-QATUFVOJSA-N
• XLogP: 3.13
• TPSA: 120.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
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,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide (CID 10164145) is (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide is CO/N=C1/C[C@@H](C(=O)NCC(O)c2ccc(O)cc2)N(C(=O)c2ccc(-c3ccccc3OC)cc2)C1.

What is the InChIKey of (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is PILBJJQELKVQHB-QATUFVOJSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-36-26-6-4-3-5-23(26)18-7-9-20(10-8-18)28(35)31-17-21(30-37-2)15-24(31)27(34)29-16-25(33)19-11-13-22(32)14-12-19/h3-14,24-25,32-33H,15-17H2,1-2H3,(H,29,34)/b30-21-/t24-,25?/m0/s1.

What are the key properties of (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?

(2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10164145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).