N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide

C28H29N3O4 — CID 140538984

IUPACN-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide
SMILESCO/N=C1/C[C@@H]([C@@](O)(CNC(C)=O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H29N3O4/c1-20(32)29-19-28(34,24-11-7-4-8-12-24)26-17-25(30-35-2)18-31(26)27(33)23-15-13-22(14-16-23)21-9-5-3-6-10-21/h3-16,26,34H,17-19H2,1-2H3,(H,29,32)/b30-25-/t26-,28+/m0/s1
InChIKeyZIXKLWRQOPDLAN-OKFUJSIFSA-N
MW471.56 g/mol
LogP3.59
Rot. Bonds7

About N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide

N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide (PubChem CID 140538984) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide
PubChem CID140538984
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide
SMILESCO/N=C1/C[C@@H]([C@@](O)(CNC(C)=O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H29N3O4/c1-20(32)29-19-28(34,24-11-7-4-8-12-24)26-17-25(30-35-2)18-31(26)27(33)23-15-13-22(14-16-23)21-9-5-3-6-10-21/h3-16,26,34H,17-19H2,1-2H3,(H,29,32)/b30-25-/t26-,28+/m0/s1
InChIKeyZIXKLWRQOPDLAN-OKFUJSIFSA-N
XLogP3.59
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide (CID 140538984) is N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide is CO/N=C1/C[C@@H]([C@@](O)(CNC(C)=O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide?
The InChIKey is ZIXKLWRQOPDLAN-OKFUJSIFSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-20(32)29-19-28(34,24-11-7-4-8-12-24)26-17-25(30-35-2)18-31(26)27(33)23-15-13-22(14-16-23)21-9-5-3-6-10-21/h3-16,26,34H,17-19H2,1-2H3,(H,29,32)/b30-25-/t26-,28+/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide?
N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-2-phenylethyl]acetamide is sourced from PubChem (CID 140538984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).