N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide

C23H26N4O4 — CID 139969950

IUPACN-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
SMILESCON=C1C[C@@H](CC(=O)NCC(N)=O)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIInChI=1S/C23H26N4O4/c1-15-5-3-4-6-20(15)16-7-9-17(10-8-16)23(30)27-14-18(26-31-2)11-19(27)12-22(29)25-13-21(24)28/h3-10,19H,11-14H2,1-2H3,(H2,24,28)(H,25,29)/t19-/m0/s1
InChIKeyYJMHCXJOOQZWSB-IBGZPJMESA-N
MW422.49 g/mol
LogP1.87
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide

N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide (PubChem CID 139969950) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
PubChem CID139969950
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
SMILESCON=C1C[C@@H](CC(=O)NCC(N)=O)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIInChI=1S/C23H26N4O4/c1-15-5-3-4-6-20(15)16-7-9-17(10-8-16)23(30)27-14-18(26-31-2)11-19(27)12-22(29)25-13-21(24)28/h3-10,19H,11-14H2,1-2H3,(H2,24,28)(H,25,29)/t19-/m0/s1
InChIKeyYJMHCXJOOQZWSB-IBGZPJMESA-N
XLogP1.87
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.87
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-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide (CID 139969950) is N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide is CON=C1C[C@@H](CC(=O)NCC(N)=O)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide?
The InChIKey is YJMHCXJOOQZWSB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-5-3-4-6-20(15)16-7-9-17(10-8-16)23(30)27-14-18(26-31-2)11-19(27)12-22(29)25-13-21(24)28/h3-10,19H,11-14H2,1-2H3,(H2,24,28)(H,25,29)/t19-/m0/s1.
What are the key properties of N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide?
N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 139969950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).