(2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide

C27H32N3O2+ — CID 69061791

IUPAC(2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)CCCCc1ccccc1)C(=O)Nc1ccccc1-n1cccc1
InChIInChI=1S/C27H31N3O2/c1-22-12-11-21-30(22,26(31)18-8-5-15-23-13-3-2-4-14-23)27(32)28-24-16-6-7-17-25(24)29-19-9-10-20-29/h2-4,6-7,9-10,13-14,16-17,19-20,22H,5,8,11-12,15,18,21H2,1H3/p+1/t22-,30?/m1/s1
InChIKeyLPRWUOUFZADKCF-VWRCBCJMSA-O
MW430.57 g/mol
LogP5.95
Rot. Bonds7

About (2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide

(2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 69061791) has the molecular formula C27H32N3O2+ and a molecular weight of 430.57 g/mol. Its IUPAC name is (2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
PubChem CID69061791
Molecular FormulaC27H32N3O2+
Molecular Weight430.57 g/mol
Exact Mass430.25
IUPAC Name(2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)CCCCc1ccccc1)C(=O)Nc1ccccc1-n1cccc1
InChIInChI=1S/C27H31N3O2/c1-22-12-11-21-30(22,26(31)18-8-5-15-23-13-3-2-4-14-23)27(32)28-24-16-6-7-17-25(24)29-19-9-10-20-29/h2-4,6-7,9-10,13-14,16-17,19-20,22H,5,8,11-12,15,18,21H2,1H3/p+1/t22-,30?/m1/s1
InChIKeyLPRWUOUFZADKCF-VWRCBCJMSA-O
XLogP5.95
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69062645
(2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69060515
(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide
CID 91807346
(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57267776
methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate
CID 57163498
N-(2-pyrrol-1-ylphenyl)cyclopenta-2,4-diene-1-carboxamide
CID 100991676
N-(2-pyrrol-1-ylphenyl)propanamide
CID 4048340
(2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57248106
[2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 57297749
(2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995579
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57204850
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57316522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide (CID 69061791) is (2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)CCCCc1ccccc1)C(=O)Nc1ccccc1-n1cccc1.
What is the InChIKey of (2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is LPRWUOUFZADKCF-VWRCBCJMSA-O. The full InChI is InChI=1S/C27H31N3O2/c1-22-12-11-21-30(22,26(31)18-8-5-15-23-13-3-2-4-14-23)27(32)28-24-16-6-7-17-25(24)29-19-9-10-20-29/h2-4,6-7,9-10,13-14,16-17,19-20,22H,5,8,11-12,15,18,21H2,1H3/p+1/t22-,30?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
(2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 69061791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).