3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide

C30H46N4O4S — CID 69356514

About 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide (PubChem CID 69356514) has the molecular formula C30H46N4O4S and a molecular weight of 558.79 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide
• PubChem CID: 69356514
• Molecular Formula: C30H46N4O4S
• Molecular Weight: 558.79 g/mol
• Exact Mass: 558.32
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide
• SMILES: CCCC1(NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NCC)cc(N3CCCCS3(O)O)c2)CCC1
• InChI: InChI=1S/C30H46N4O4S/c1-3-13-30(14-10-15-30)32-22-28(35)27(18-23-11-6-5-7-12-23)33-29(36)24-19-25(31-4-2)21-26(20-24)34-16-8-9-17-39(34,37)38/h5-7,11-12,19-21,27-28,31-32,35,37-38H,3-4,8-10,13-18,22H2,1-2H3,(H,33,36)/t27-,28+/m0/s1
• InChIKey: YKYZTJYWHIDNRW-WUFINQPMSA-N
• XLogP: 5.40
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.79
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide (CID 69356514) is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide.

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

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide is CCCC1(NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NCC)cc(N3CCCCS3(O)O)c2)CCC1.

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

The InChIKey is YKYZTJYWHIDNRW-WUFINQPMSA-N. The full InChI is InChI=1S/C30H46N4O4S/c1-3-13-30(14-10-15-30)32-22-28(35)27(18-23-11-6-5-7-12-23)33-29(36)24-19-25(31-4-2)21-26(20-24)34-16-8-9-17-39(34,37)38/h5-7,11-12,19-21,27-28,31-32,35,37-38H,3-4,8-10,13-18,22H2,1-2H3,(H,33,36)/t27-,28+/m0/s1.

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide has a molecular weight of 558.79 g/mol, XLogP of 5.40, 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-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 69356514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).