(2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide

C27H27N4O2S2+ — CID 69062846

About (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide

(2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 69062846) has the molecular formula C27H27N4O2S2+ and a molecular weight of 503.67 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
• PubChem CID: 69062846
• Molecular Formula: C27H27N4O2S2+
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.16
• IUPAC Name: (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
• SMILES: C[C@@H]1CCC[N+]1(C(=O)CSc1nc(-c2ccccc2)cs1)C(=O)Nc1ccccc1-n1cccc1
• InChI: InChI=1S/C27H26N4O2S2/c1-20-10-9-17-31(20,26(33)28-22-13-5-6-14-24(22)30-15-7-8-16-30)25(32)19-35-27-29-23(18-34-27)21-11-3-2-4-12-21/h2-8,11-16,18,20H,9-10,17,19H2,1H3/p+1/t20-,31?/m1/s1
• InChIKey: XEKFUEYZXRICCD-DXHYANOHSA-O
• XLogP: 6.45
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?

The IUPAC name of (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide (CID 69062846) is (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide.

What is the SMILES notation for (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?

The canonical SMILES for (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)CSc1nc(-c2ccccc2)cs1)C(=O)Nc1ccccc1-n1cccc1.

What is the InChIKey of (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?

The InChIKey is XEKFUEYZXRICCD-DXHYANOHSA-O. The full InChI is InChI=1S/C27H26N4O2S2/c1-20-10-9-17-31(20,26(33)28-22-13-5-6-14-24(22)30-15-7-8-16-30)25(32)19-35-27-29-23(18-34-27)21-11-3-2-4-12-21/h2-8,11-16,18,20H,9-10,17,19H2,1H3/p+1/t20-,31?/m1/s1.

What are the key properties of (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?

(2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 69062846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).