2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid

C26H31N5O5S — CID 172970238

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 172970238) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid
• PubChem CID: 172970238
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid
• SMILES: Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1.O=C1CC[C@@H](C(=O)O)N1
• InChI: InChI=1S/C21H24N4O2S.C5H7NO3/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16;7-4-2-1-3(6-4)5(8)9/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27);3H,1-2H2,(H,6,7)(H,8,9)/t19-;3-/m00/s1
• InChIKey: LOKOVFLSSWJWLS-QFHLMETQSA-N
• XLogP: 2.12
• TPSA: 166.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid?

The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid (CID 172970238) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid is Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1.O=C1CC[C@@H](C(=O)O)N1.

What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid?

The InChIKey is LOKOVFLSSWJWLS-QFHLMETQSA-N. The full InChI is InChI=1S/C21H24N4O2S.C5H7NO3/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16;7-4-2-1-3(6-4)5(8)9/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27);3H,1-2H2,(H,6,7)(H,8,9)/t19-;3-/m00/s1.

What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid?

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 525.63 g/mol, XLogP of 2.12, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172970238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).