(2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide

C22H27N3O6 — CID 87752541

IUPAC(2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N2C/C(=N/OC)C[C@H]2C(=O)NCc2ccco2)c(=O)o1
InChIInChI=1S/C22H27N3O6/c1-3-4-5-7-16-9-10-18(22(28)31-16)21(27)25-14-15(24-29-2)12-19(25)20(26)23-13-17-8-6-11-30-17/h6,8-11,19H,3-5,7,12-14H2,1-2H3,(H,23,26)/b24-15+/t19-/m0/s1
InChIKeyKNSJHMQVMVOGCT-WWJLXRQJSA-N
MW429.47 g/mol
LogP2.50
Rot. Bonds9

About (2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide

(2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 87752541) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID87752541
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N2C/C(=N/OC)C[C@H]2C(=O)NCc2ccco2)c(=O)o1
InChIInChI=1S/C22H27N3O6/c1-3-4-5-7-16-9-10-18(22(28)31-16)21(27)25-14-15(24-29-2)12-19(25)20(26)23-13-17-8-6-11-30-17/h6,8-11,19H,3-5,7,12-14H2,1-2H3,(H,23,26)/b24-15+/t19-/m0/s1
InChIKeyKNSJHMQVMVOGCT-WWJLXRQJSA-N
XLogP2.50
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
CID 87752363
N-(furan-2-ylmethyl)-3-pentanoyl-1,3-thiazolidine-4-carboxamide
CID 42744735
2-N-(2-hydroxyethyl)-4-methoxyimino-1-N-pentylpyrrolidine-1,2-dicarboxamide
CID 85054827
1-N-(furan-2-ylmethyl)-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109134849
(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 131726365
(2S)-1-(2,4-dimethylbenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95292121
2-(furan-2-ylmethylamino)-N-pentylacetamide
CID 108996263
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
(3R)-N-(furan-2-ylmethyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 94045963
(2R)-1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 94826679
hexyl N-(furan-2-ylmethyl)carbamate
CID 67843167

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide (CID 87752541) is (2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide is CCCCCc1ccc(C(=O)N2C/C(=N/OC)C[C@H]2C(=O)NCc2ccco2)c(=O)o1.
What is the InChIKey of (2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is KNSJHMQVMVOGCT-WWJLXRQJSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-3-4-5-7-16-9-10-18(22(28)31-16)21(27)25-14-15(24-29-2)12-19(25)20(26)23-13-17-8-6-11-30-17/h6,8-11,19H,3-5,7,12-14H2,1-2H3,(H,23,26)/b24-15+/t19-/m0/s1.
What are the key properties of (2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?
(2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-N-(furan-2-ylmethyl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 87752541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).