[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H50BrN5O6 — CID 71048849

About [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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 71048849) has the molecular formula C37H50BrN5O6 and a molecular weight of 740.74 g/mol. Its IUPAC name is [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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: 71048849
• Molecular Formula: C37H50BrN5O6
• Molecular Weight: 740.74 g/mol
• Exact Mass: 739.29
• IUPAC Name: [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCC1(O)CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C37H50BrN5O6/c1-3-37(48)13-20-40(21-14-37)28-9-15-41(16-10-28)34(45)32(24-26-22-25(2)33(44)30(38)23-26)49-36(47)42-17-11-29(12-18-42)43-19-8-27-6-4-5-7-31(27)39-35(43)46/h4-7,22-23,28-29,32,44,48H,3,8-21,24H2,1-2H3,(H,39,46)/t32-/m1/s1
• InChIKey: QMKPRHXSSUJWQA-JGCGQSQUSA-N
• XLogP: 5.29
• TPSA: 125.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.74
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 71048849) is [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCC1(O)CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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 QMKPRHXSSUJWQA-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H50BrN5O6/c1-3-37(48)13-20-40(21-14-37)28-9-15-41(16-10-28)34(45)32(24-26-22-25(2)33(44)30(38)23-26)49-36(47)42-17-11-29(12-18-42)43-19-8-27-6-4-5-7-31(27)39-35(43)46/h4-7,22-23,28-29,32,44,48H,3,8-21,24H2,1-2H3,(H,39,46)/t32-/m1/s1.

What are the key properties of [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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 740.74 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-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 71048849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).