3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide

C32H44N4O4S — CID 69358710

About 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide (PubChem CID 69358710) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide
• PubChem CID: 69358710
• Molecular Formula: C32H44N4O4S
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.31
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccccc2C)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C32H44N4O4S/c1-3-34-28-20-27(21-29(22-28)36-17-9-10-18-41(36,39)40)32(38)35-30(19-25-12-5-4-6-13-25)31(37)23-33-16-15-26-14-8-7-11-24(26)2/h4-8,11-14,20-22,30-31,33-34,37,39-40H,3,9-10,15-19,23H2,1-2H3,(H,35,38)/t30-,31+/m0/s1
• InChIKey: GOGRBVKMHUUQTJ-IOWSJCHKSA-N
• XLogP: 5.23
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide (CID 69358710) is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccccc2C)cc(N2CCCCS2(O)O)c1.

What is the InChIKey of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide?

The InChIKey is GOGRBVKMHUUQTJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H44N4O4S/c1-3-34-28-20-27(21-29(22-28)36-17-9-10-18-41(36,39)40)32(38)35-30(19-25-12-5-4-6-13-25)31(37)23-33-16-15-26-14-8-7-11-24(26)2/h4-8,11-14,20-22,30-31,33-34,37,39-40H,3,9-10,15-19,23H2,1-2H3,(H,35,38)/t30-,31+/m0/s1.

What are the key properties of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide?

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide has a molecular weight of 580.80 g/mol, XLogP of 5.23, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69358710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).