3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide

C33H40F3N3O4S — CID 69357265

About 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide

3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide (PubChem CID 69357265) has the molecular formula C33H40F3N3O4S and a molecular weight of 631.76 g/mol. Its IUPAC name is 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide
• PubChem CID: 69357265
• Molecular Formula: C33H40F3N3O4S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.27
• IUPAC Name: 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide
• SMILES: CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CC=CCCS2(O)O)c1
• InChI: InChI=1S/C33H40F3N3O4S/c1-2-10-25-17-27(21-29(19-25)39-15-7-4-8-16-44(39,42)43)32(41)38-30(20-24-11-5-3-6-12-24)31(40)23-37-22-26-13-9-14-28(18-26)33(34,35)36/h3-7,9,11-14,17-19,21,30-31,37,40,42-43H,2,8,10,15-16,20,22-23H2,1H3,(H,38,41)/t30-,31+/m0/s1
• InChIKey: WPWNBIWGDUPGJJ-IOWSJCHKSA-N
• XLogP: 6.58
• TPSA: 105.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide?

The IUPAC name of 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide (CID 69357265) is 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide.

What is the SMILES notation for 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide?

The canonical SMILES for 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide is CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CC=CCCS2(O)O)c1.

What is the InChIKey of 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide?

The InChIKey is WPWNBIWGDUPGJJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H40F3N3O4S/c1-2-10-25-17-27(21-29(19-25)39-15-7-4-8-16-44(39,42)43)32(41)38-30(20-24-11-5-3-6-12-24)31(40)23-37-22-26-13-9-14-28(18-26)33(34,35)36/h3-7,9,11-14,17-19,21,30-31,37,40,42-43H,2,8,10,15-16,20,22-23H2,1H3,(H,38,41)/t30-,31+/m0/s1.

What are the key properties of 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide?

3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide has a molecular weight of 631.76 g/mol, XLogP of 6.58, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide is sourced from PubChem (CID 69357265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).