N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide

C29H31N3O4 — CID 87667337

IUPACN-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide
SMILESCO/N=C1\C[C@@H](CCC(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C29H31N3O4/c1-36-31-25-18-26(16-17-28(34)30-19-27(33)23-10-6-3-7-11-23)32(20-25)29(35)24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-15,26-27,33H,16-20H2,1H3,(H,30,34)/b31-25+/t26-,27+/m1/s1
InChIKeyBYEVIHYRLPQULR-DTIGEYMOSA-N
MW485.58 g/mol
LogP4.20
Rot. Bonds9

About N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide

N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide (PubChem CID 87667337) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide
PubChem CID87667337
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide
SMILESCO/N=C1\C[C@@H](CCC(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C29H31N3O4/c1-36-31-25-18-26(16-17-28(34)30-19-27(33)23-10-6-3-7-11-23)32(20-25)29(35)24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-15,26-27,33H,16-20H2,1H3,(H,30,34)/b31-25+/t26-,27+/m1/s1
InChIKeyBYEVIHYRLPQULR-DTIGEYMOSA-N
XLogP4.20
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.20
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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Related Compounds

N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969952
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide
CID 139969879
[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983
N-(1-hydroxypropan-2-yl)-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969868
2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 87886728
(2S)-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 131725575
3-[(4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylpropan-1-one
CID 87236383
N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969899

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide (CID 87667337) is N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide is CO/N=C1\C[C@@H](CCC(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide?
The InChIKey is BYEVIHYRLPQULR-DTIGEYMOSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-36-31-25-18-26(16-17-28(34)30-19-27(33)23-10-6-3-7-11-23)32(20-25)29(35)24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-15,26-27,33H,16-20H2,1H3,(H,30,34)/b31-25+/t26-,27+/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide?
N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide has a molecular weight of 485.58 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide is sourced from PubChem (CID 87667337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).