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

C27H30N3O3+ — CID 69062645

IUPAC(2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)CCCC(=O)c1ccccc1)C(=O)Nc1ccccc1-n1cccc1
InChIInChI=1S/C27H29N3O3/c1-21-11-10-20-30(21,26(32)17-9-16-25(31)22-12-3-2-4-13-22)27(33)28-23-14-5-6-15-24(23)29-18-7-8-19-29/h2-8,12-15,18-19,21H,9-11,16-17,20H2,1H3/p+1/t21-,30?/m1/s1
InChIKeyUKMBEJTWJNSQQS-BPADPFCFSA-O
MW444.56 g/mol
LogP5.59
Rot. Bonds7

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

(2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 69062645) has the molecular formula C27H30N3O3+ and a molecular weight of 444.56 g/mol. Its IUPAC name is (2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
PubChem CID69062645
Molecular FormulaC27H30N3O3+
Molecular Weight444.56 g/mol
Exact Mass444.23
IUPAC Name(2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)CCCC(=O)c1ccccc1)C(=O)Nc1ccccc1-n1cccc1
InChIInChI=1S/C27H29N3O3/c1-21-11-10-20-30(21,26(32)17-9-16-25(31)22-12-3-2-4-13-22)27(33)28-23-14-5-6-15-24(23)29-18-7-8-19-29/h2-8,12-15,18-19,21H,9-11,16-17,20H2,1H3/p+1/t21-,30?/m1/s1
InChIKeyUKMBEJTWJNSQQS-BPADPFCFSA-O
XLogP5.59
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide (CID 69062645) is (2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)CCCC(=O)c1ccccc1)C(=O)Nc1ccccc1-n1cccc1.
What is the InChIKey of (2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is UKMBEJTWJNSQQS-BPADPFCFSA-O. The full InChI is InChI=1S/C27H29N3O3/c1-21-11-10-20-30(21,26(32)17-9-16-25(31)22-12-3-2-4-13-22)27(33)28-23-14-5-6-15-24(23)29-18-7-8-19-29/h2-8,12-15,18-19,21H,9-11,16-17,20H2,1H3/p+1/t21-,30?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
(2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 69062645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).