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

C28H40N4O3S — CID 59263875

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

N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide (PubChem CID 59263875) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide
• PubChem CID: 59263875
• Molecular Formula: C28H40N4O3S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.28
• IUPAC Name: N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide
• SMILES: C[C@H](CNCCC(=O)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C28H40N4O3S/c1-20(21-8-6-5-7-9-21)18-30-15-13-24(34)32(19-28(2,3)4)17-16-29-14-12-22-10-11-23(33)25-26(22)36-27(35)31-25/h5-11,20,29-30,33H,12-19H2,1-4H3,(H,31,35)/t20-/m1/s1
• InChIKey: JPDBQQBPLZBHNX-HXUWFJFHSA-N
• XLogP: 4.09
• TPSA: 97.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	4.09
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 N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide?

The IUPAC name of N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide (CID 59263875) is N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide.

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

The canonical SMILES for N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide is C[C@H](CNCCC(=O)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CC(C)(C)C)c1ccccc1.

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

The InChIKey is JPDBQQBPLZBHNX-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-20(21-8-6-5-7-9-21)18-30-15-13-24(34)32(19-28(2,3)4)17-16-29-14-12-22-10-11-23(33)25-26(22)36-27(35)31-25/h5-11,20,29-30,33H,12-19H2,1-4H3,(H,31,35)/t20-/m1/s1.

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

N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide has a molecular weight of 512.72 g/mol, XLogP of 4.09, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide is sourced from PubChem (CID 59263875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).