(2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide

C22H29N5O3 — CID 131725423

IUPAC(2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCCCCCNC(=O)N1CC(=NOC)C[C@H]1C(=O)Nc1ccccc1-n1cccc1
InChIInChI=1S/C22H29N5O3/c1-3-4-7-12-23-22(29)27-16-17(25-30-2)15-20(27)21(28)24-18-10-5-6-11-19(18)26-13-8-9-14-26/h5-6,8-11,13-14,20H,3-4,7,12,15-16H2,1-2H3,(H,23,29)(H,24,28)/t20-/m0/s1
InChIKeyMQPSERZMOVQOEW-FQEVSTJZSA-N
MW411.51 g/mol
LogP3.39
Rot. Bonds8

About (2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide

(2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 131725423) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID131725423
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCCCCCNC(=O)N1CC(=NOC)C[C@H]1C(=O)Nc1ccccc1-n1cccc1
InChIInChI=1S/C22H29N5O3/c1-3-4-7-12-23-22(29)27-16-17(25-30-2)15-20(27)21(28)24-18-10-5-6-11-19(18)26-13-8-9-14-26/h5-6,8-11,13-14,20H,3-4,7,12,15-16H2,1-2H3,(H,23,29)(H,24,28)/t20-/m0/s1
InChIKeyMQPSERZMOVQOEW-FQEVSTJZSA-N
XLogP3.39
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

2-N-(2-hydroxyethyl)-4-methoxyimino-1-N-pentylpyrrolidine-1,2-dicarboxamide
CID 85054827
4-methoxyimino-1-N-pentylpyrrolidine-1,2-dicarboxamide
CID 142087777
(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]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide
CID 152761687
N-(2-pyrrol-1-ylphenyl)propanamide
CID 4048340
(2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
CID 87752363
1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 52594776
(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide
CID 131726363
1-N-(2-methoxyphenyl)-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109140052
4-(2-methoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 41353621
(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725611
N-(2-pyrrol-1-ylphenyl)cyclopenta-2,4-diene-1-carboxamide
CID 100991676

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide (CID 131725423) is (2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide is CCCCCNC(=O)N1CC(=NOC)C[C@H]1C(=O)Nc1ccccc1-n1cccc1.
What is the InChIKey of (2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is MQPSERZMOVQOEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-3-4-7-12-23-22(29)27-16-17(25-30-2)15-20(27)21(28)24-18-10-5-6-11-19(18)26-13-8-9-14-26/h5-6,8-11,13-14,20H,3-4,7,12,15-16H2,1-2H3,(H,23,29)(H,24,28)/t20-/m0/s1.
What are the key properties of (2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide?
(2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 411.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 131725423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).