(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide

C26H32Cl2N4O4 — CID 152761687

IUPAC(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide
SMILESCCCCCNC(=O)N1CC(=NOCc2ccc(Cl)c(Cl)c2)C[C@H]1C(=O)NCC(O)c1ccccc1
InChIInChI=1S/C26H32Cl2N4O4/c1-2-3-7-12-29-26(35)32-16-20(31-36-17-18-10-11-21(27)22(28)13-18)14-23(32)25(34)30-15-24(33)19-8-5-4-6-9-19/h4-6,8-11,13,23-24,33H,2-3,7,12,14-17H2,1H3,(H,29,35)(H,30,34)/t23-,24?/m0/s1
InChIKeyAROXMIYUMXHBDN-UXMRNZNESA-N
MW535.47 g/mol
LogP4.69
Rot. Bonds11

About (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide

(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide (PubChem CID 152761687) has the molecular formula C26H32Cl2N4O4 and a molecular weight of 535.47 g/mol. Its IUPAC name is (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide
PubChem CID152761687
Molecular FormulaC26H32Cl2N4O4
Molecular Weight535.47 g/mol
Exact Mass534.18
IUPAC Name(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide
SMILESCCCCCNC(=O)N1CC(=NOCc2ccc(Cl)c(Cl)c2)C[C@H]1C(=O)NCC(O)c1ccccc1
InChIInChI=1S/C26H32Cl2N4O4/c1-2-3-7-12-29-26(35)32-16-20(31-36-17-18-10-11-21(27)22(28)13-18)14-23(32)25(34)30-15-24(33)19-8-5-4-6-9-19/h4-6,8-11,13,23-24,33H,2-3,7,12,14-17H2,1H3,(H,29,35)(H,30,34)/t23-,24?/m0/s1
InChIKeyAROXMIYUMXHBDN-UXMRNZNESA-N
XLogP4.69
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
CID 22223605
(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide
CID 131725440
(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 131725417
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
2-N-(2-hydroxyethyl)-4-methoxyimino-1-N-pentylpyrrolidine-1,2-dicarboxamide
CID 85054827
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
(2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
CID 131725423
(2S,4Z)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-(4-pyridin-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87753023
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-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one
CID 87752360
(2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 131725670

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide (CID 152761687) is (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide is CCCCCNC(=O)N1CC(=NOCc2ccc(Cl)c(Cl)c2)C[C@H]1C(=O)NCC(O)c1ccccc1.
What is the InChIKey of (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide?
The InChIKey is AROXMIYUMXHBDN-UXMRNZNESA-N. The full InChI is InChI=1S/C26H32Cl2N4O4/c1-2-3-7-12-29-26(35)32-16-20(31-36-17-18-10-11-21(27)22(28)13-18)14-23(32)25(34)30-15-24(33)19-8-5-4-6-9-19/h4-6,8-11,13,23-24,33H,2-3,7,12,14-17H2,1H3,(H,29,35)(H,30,34)/t23-,24?/m0/s1.
What are the key properties of (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide?
(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide has a molecular weight of 535.47 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 152761687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).