3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide

C32H41F3N4O4S — CID 69358827

About 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide

3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide (PubChem CID 69358827) has the molecular formula C32H41F3N4O4S and a molecular weight of 634.77 g/mol. Its IUPAC name is 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide
• PubChem CID: 69358827
• Molecular Formula: C32H41F3N4O4S
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.28
• IUPAC Name: 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCS2(O)O)c1
• InChI: InChI=1S/C32H41F3N4O4S/c1-4-36-26-17-23(18-27(20-26)39-14-9-15-44(39,42)43)30(41)38-28(16-22-10-6-5-7-11-22)29(40)21-37-31(2,3)24-12-8-13-25(19-24)32(33,34)35/h5-8,10-13,17-20,28-29,36-37,40,42-43H,4,9,14-16,21H2,1-3H3,(H,38,41)/t28-,29+/m0/s1
• InChIKey: OVXIKRFIRGBTGJ-URLMMPGGSA-N
• XLogP: 6.24
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide?

The IUPAC name of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide (CID 69358827) is 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide.

What is the SMILES notation for 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide?

The canonical SMILES for 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCS2(O)O)c1.

What is the InChIKey of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide?

The InChIKey is OVXIKRFIRGBTGJ-URLMMPGGSA-N. The full InChI is InChI=1S/C32H41F3N4O4S/c1-4-36-26-17-23(18-27(20-26)39-14-9-15-44(39,42)43)30(41)38-28(16-22-10-6-5-7-11-22)29(40)21-37-31(2,3)24-12-8-13-25(19-24)32(33,34)35/h5-8,10-13,17-20,28-29,36-37,40,42-43H,4,9,14-16,21H2,1-3H3,(H,38,41)/t28-,29+/m0/s1.

What are the key properties of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide?

3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide has a molecular weight of 634.77 g/mol, XLogP of 6.24, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide is sourced from PubChem (CID 69358827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).