3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide

C28H40N4O3S — CID 67317480

About 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide

3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (PubChem CID 67317480) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
• PubChem CID: 67317480
• Molecular Formula: C28H40N4O3S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.28
• IUPAC Name: 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
• SMILES: CCCC[C@H](C)N(CCC(=O)NCCNCCc1ccc(O)c2[nH]c(=O)sc12)CCc1ccccc1
• InChI: InChI=1S/C28H40N4O3S/c1-3-4-8-21(2)32(19-14-22-9-6-5-7-10-22)20-15-25(34)30-18-17-29-16-13-23-11-12-24(33)26-27(23)36-28(35)31-26/h5-7,9-12,21,29,33H,3-4,8,13-20H2,1-2H3,(H,30,34)(H,31,35)/t21-/m0/s1
• InChIKey: OUWRYWZREUKOPB-NRFANRHFSA-N
• XLogP: 4.06
• TPSA: 97.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?

The IUPAC name of 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (CID 67317480) is 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.

What is the SMILES notation for 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?

The canonical SMILES for 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is CCCC[C@H](C)N(CCC(=O)NCCNCCc1ccc(O)c2[nH]c(=O)sc12)CCc1ccccc1.

What is the InChIKey of 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?

The InChIKey is OUWRYWZREUKOPB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-3-4-8-21(2)32(19-14-22-9-6-5-7-10-22)20-15-25(34)30-18-17-29-16-13-23-11-12-24(33)26-27(23)36-28(35)31-26/h5-7,9-12,21,29,33H,3-4,8,13-20H2,1-2H3,(H,30,34)(H,31,35)/t21-/m0/s1.

What are the key properties of 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?

3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide has a molecular weight of 512.72 g/mol, XLogP of 4.06, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 67317480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).