[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H51N5O8S — CID 11848661

About [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 11848661) has the molecular formula C37H51N5O8S and a molecular weight of 725.91 g/mol. Its IUPAC name is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 11848661
• Molecular Formula: C37H51N5O8S
• Molecular Weight: 725.91 g/mol
• Exact Mass: 725.35
• IUPAC Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3(O)CCN(S(C)(=O)=O)CC3)CC2)cc(C)c1O
• InChI: InChI=1S/C37H51N5O8S/c1-25-22-27(23-26(2)33(25)43)24-32(34(44)39-15-9-29(10-16-39)37(47)13-20-41(21-14-37)51(3,48)49)50-36(46)40-17-11-30(12-18-40)42-19-8-28-6-4-5-7-31(28)38-35(42)45/h4-7,22-23,29-30,32,43,47H,8-21,24H2,1-3H3,(H,38,45)/t32-/m1/s1
• InChIKey: LKXTVCSGKJTHCO-JGCGQSQUSA-N
• XLogP: 3.64
• TPSA: 160.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.91
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 11848661) is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3(O)CCN(S(C)(=O)=O)CC3)CC2)cc(C)c1O.

What is the InChIKey of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is LKXTVCSGKJTHCO-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H51N5O8S/c1-25-22-27(23-26(2)33(25)43)24-32(34(44)39-15-9-29(10-16-39)37(47)13-20-41(21-14-37)51(3,48)49)50-36(46)40-17-11-30(12-18-40)42-19-8-28-6-4-5-7-31(28)38-35(42)45/h4-7,22-23,29-30,32,43,47H,8-21,24H2,1-3H3,(H,38,45)/t32-/m1/s1.

What are the key properties of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 725.91 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11848661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).