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

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

N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide (PubChem CID 59263928) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide.

Molecular Properties

Compound Name	N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide
PubChem CID	59263928
Molecular Formula	C28H40N4O3S
Molecular Weight	512.72 g/mol
Exact Mass	512.28
IUPAC Name	N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide
SMILES	CCCC[C@H](C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1ccccc1
InChI	InChI=1S/C28H40N4O3S/c1-3-4-8-21(2)32(25(34)15-18-29-16-13-22-9-6-5-7-10-22)20-19-30-17-14-23-11-12-24(33)26-27(23)36-28(35)31-26/h5-7,9-12,21,29-30,33H,3-4,8,13-20H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKey	ISVKKWSPISFSPE-NRFANRHFSA-N
XLogP	4.06
TPSA	97.46 Å²
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide (CID 59263928) is N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide.

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

The canonical SMILES for N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide is CCCC[C@H](C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1ccccc1.

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

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

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

N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)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 N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide is sourced from PubChem (CID 59263928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).