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

C30H44N6O4S — CID 69357811

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 69357811) has the molecular formula C30H44N6O4S and a molecular weight of 584.79 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• PubChem CID: 69357811
• Molecular Formula: C30H44N6O4S
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.31
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cn(CC)nc2C)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C30H44N6O4S/c1-4-32-26-16-24(17-27(18-26)36-13-9-10-14-41(36,39)40)30(38)33-28(15-23-11-7-6-8-12-23)29(37)20-31-19-25-21-35(5-2)34-22(25)3/h6-8,11-12,16-18,21,28-29,31-32,37,39-40H,4-5,9-10,13-15,19-20H2,1-3H3,(H,33,38)/t28-,29+/m0/s1
• InChIKey: AYTJRBGSBGWUTM-URLMMPGGSA-N
• XLogP: 4.40
• TPSA: 134.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (CID 69357811) is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

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

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cn(CC)nc2C)cc(N2CCCCS2(O)O)c1.

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

The InChIKey is AYTJRBGSBGWUTM-URLMMPGGSA-N. The full InChI is InChI=1S/C30H44N6O4S/c1-4-32-26-16-24(17-27(18-26)36-13-9-10-14-41(36,39)40)30(38)33-28(15-23-11-7-6-8-12-23)29(37)20-31-19-25-21-35(5-2)34-22(25)3/h6-8,11-12,16-18,21,28-29,31-32,37,39-40H,4-5,9-10,13-15,19-20H2,1-3H3,(H,33,38)/t28-,29+/m0/s1.

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 584.79 g/mol, XLogP of 4.40, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69357811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).