3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one

C31H40N4O4S — CID 59555062

About 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one

3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one (PubChem CID 59555062) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 59555062
• Molecular Formula: C31H40N4O4S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.28
• IUPAC Name: 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
• SMILES: CC(C)C[C@H](CO)N1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccccc1
• InChI: InChI=1S/C31H40N4O4S/c1-21(2)18-25(20-36)35-29(38)27(40-30(35)23-9-4-3-5-10-23)19-28(37)33-15-13-24(14-16-33)34-17-12-22-8-6-7-11-26(22)32-31(34)39/h3-11,21,24-25,27,30,36H,12-20H2,1-2H3,(H,32,39)/t25-,27?,30?/m1/s1
• InChIKey: UGJKWAOCWJTREG-WUXOVTSDSA-N
• XLogP: 4.51
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one (CID 59555062) is 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one is CC(C)C[C@H](CO)N1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccccc1.

What is the InChIKey of 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one?

The InChIKey is UGJKWAOCWJTREG-WUXOVTSDSA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-21(2)18-25(20-36)35-29(38)27(40-30(35)23-9-4-3-5-10-23)19-28(37)33-15-13-24(14-16-33)34-17-12-22-8-6-7-11-26(22)32-31(34)39/h3-11,21,24-25,27,30,36H,12-20H2,1-2H3,(H,32,39)/t25-,27?,30?/m1/s1.

What are the key properties of 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one?

3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one has a molecular weight of 564.75 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 59555062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).