N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide

C28H29N3O5 — CID 139969952

IUPACN-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
SMILESCON=C1C[C@@H](CC(=O)NCC(O)c2ccc(O)cc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H29N3O5/c1-36-30-23-15-24(16-27(34)29-17-26(33)21-11-13-25(32)14-12-21)31(18-23)28(35)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-14,24,26,32-33H,15-18H2,1H3,(H,29,34)/t24-,26?/m0/s1
InChIKeyIBOJDEJRENFZMZ-QSAPEBAKSA-N
MW487.56 g/mol
LogP3.52
Rot. Bonds8

About N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide

N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide (PubChem CID 139969952) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
PubChem CID139969952
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC NameN-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
SMILESCON=C1C[C@@H](CC(=O)NCC(O)c2ccc(O)cc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H29N3O5/c1-36-30-23-15-24(16-27(34)29-17-26(33)21-11-13-25(32)14-12-21)31(18-23)28(35)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-14,24,26,32-33H,15-18H2,1H3,(H,29,34)/t24-,26?/m0/s1
InChIKeyIBOJDEJRENFZMZ-QSAPEBAKSA-N
XLogP3.52
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide
CID 87667337
2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide
CID 139969879
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983
N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969899
(2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 10164145
N-(1-hydroxypropan-2-yl)-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969868
2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 139969973
2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide?
The IUPAC name of N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide (CID 139969952) is N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide is CON=C1C[C@@H](CC(=O)NCC(O)c2ccc(O)cc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide?
The InChIKey is IBOJDEJRENFZMZ-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-36-30-23-15-24(16-27(34)29-17-26(33)21-11-13-25(32)14-12-21)31(18-23)28(35)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-14,24,26,32-33H,15-18H2,1H3,(H,29,34)/t24-,26?/m0/s1.
What are the key properties of N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide?
N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide has a molecular weight of 487.56 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 139969952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).