N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide

C30H33N3O4 — CID 139969899

IUPACN-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
SMILESCON=C1C[C@@H](CC(=O)NCC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIInChI=1S/C30H33N3O4/c1-21-8-6-7-11-27(21)22-12-14-24(15-13-22)30(36)33-20-25(32-37-2)18-26(33)19-29(35)31-17-16-28(34)23-9-4-3-5-10-23/h3-15,26,28,34H,16-20H2,1-2H3,(H,31,35)/t26-,28+/m0/s1
InChIKeyXOBPFWRUWZPUCN-XTEPFMGCSA-N
MW499.61 g/mol
LogP4.51
Rot. Bonds9

About N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide

N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide (PubChem CID 139969899) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
PubChem CID139969899
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC NameN-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
SMILESCON=C1C[C@@H](CC(=O)NCC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIInChI=1S/C30H33N3O4/c1-21-8-6-7-11-27(21)22-12-14-24(15-13-22)30(36)33-20-25(32-37-2)18-26(33)19-29(35)31-17-16-28(34)23-9-4-3-5-10-23/h3-15,26,28,34H,16-20H2,1-2H3,(H,31,35)/t26-,28+/m0/s1
InChIKeyXOBPFWRUWZPUCN-XTEPFMGCSA-N
XLogP4.51
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.51
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-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide?
The IUPAC name of N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide (CID 139969899) is N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide is CON=C1C[C@@H](CC(=O)NCC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1.
What is the InChIKey of N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide?
The InChIKey is XOBPFWRUWZPUCN-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-21-8-6-7-11-27(21)22-12-14-24(15-13-22)30(36)33-20-25(32-37-2)18-26(33)19-29(35)31-17-16-28(34)23-9-4-3-5-10-23/h3-15,26,28,34H,16-20H2,1-2H3,(H,31,35)/t26-,28+/m0/s1.
What are the key properties of N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide?
N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide has a molecular weight of 499.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 139969899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).